PyGromos File Examples¶
[1]:
import os, sys
root_dir = os.getcwd()
#if package is not installed and path not set correct - this helps you out :)
sys.path.append(root_dir+"/..")
IMD - Simulation Paramter File¶
[2]:
from pygromos.files.simulation_parameters.imd import Imd
#load template IMD - simulation parameter filess
from pygromos.data.simulation_parameters_templates import template_md
imd = Imd(template_md)
#change number of simulation steps and Temperatures
imd.STEP.NSTLIM = 500
print(imd.STEP)
simulation_temperature = 420
imd.MULTIBATH.TEMP0 = [simulation_temperature for x in range(imd.MULTIBATH.NBATHS)]
print(imd.MULTIBATH)
#store file
out_imd_path="./test.imd"
out_imd = imd.write(out_imd_path)
STEP
# NSTLIM T DT
500 0.000000 0.002000
END
MULTIBATH
# ALGORITHM
0
# NBATHS
2
# TEMP0(1 ... NBATHS) TAU(1 ... NBATHS)
420.0 0.1
420.0 0.1
# DOFSET
2
# LAST(1 ... DOFSET) COMBATH(1 ... DOFSET) IRBATH(1 ... DOFSET)
196 1 1
3712 2 2
END
CNF - Coordinate File¶
[3]:
from pygromos.files.coord import Cnf
in_cnf="../example_files/MD_Simulation/MD_input/in_md.cnf"
cnf = Cnf(in_cnf)
#print(cnf.residues) #noisy
cnf.view
Deleting Residues¶
[4]:
[ cnf.delete_residue(resID=x) for x in range(1,3)]
cnf.view
Generate position Restraint Files¶
[5]:
restraint_residues = [k for k in cnf.residues if (k!= "SOLV")]
posres_file = cnf.gen_possrespec(residues=restraint_residues)
[6]:
refpos_file = cnf.gen_refpos()
Compact all¶
[7]:
"""
CNF
"""
from pygromos.files.coord import Cnf
from pygromos.tests import in_testfiles
#load_cnf
in_cnf= in_testfiles.in_test_file_path+"/cnf/in_cnf1.cnf"
out_cnf="../example_files/new.cnf"
cnf = Cnf(in_cnf)
#get residues of cnf
residues = cnf.get_residues()
#Delete Residues
delete_ligands = ["delete ME!"]
for resn in delete_ligands:
cnf.delete_residue(resName=resn)
#set new title
lig_sys = ["lig1", "lig2", "lig3"]
cnf.TITLE.content = " Ligands:\t " + " ".join(lig_sys) + "\n"
#cleaning
cnf.clean_posiResNums()
#get_file content:
#print(cnf) #a lot of output ;)
#store again
out_cnf = cnf.write(out_path=out_cnf)
TOP - Topology File¶
[8]:
from pygromos.files.topology import top
from pygromos.tests import in_testfiles
top_file_path = in_testfiles.in_test_file_path+"/top/test.top"
top_file = top.Top(top_file_path)
[9]:
top_file.SOLUTEMOLECULES
#top_file.SOLUTEATOM #noisy :)
[9]:
SOLUTEMOLECULES
6
40
80
121
161
203
2966
END
TRC - Coordinate Trajectory File¶
[10]:
import glob
from pygromos.files.trajectory.trc import Trc
[11]:
trc_file = Trc(traj_path='../example_files/Traj_files/b_emin_vacuum_1.trc',
in_cnf='../example_files/Traj_files/b_emin_vacuum.cnf')
print(trc_file)
trc_file.view
<mdtraj.Trajectory with 81 frames, 71 atoms, 5 residues, and unitcells>
Other Files¶
MTB - topology building block file¶
to be implemented!
IFP - topology parameter file¶
[12]:
from pygromos.files.topology import ifp
from pygromos.data.ff import Gromos54A7
#parse forcefield file
myfp = ifp.Ifp(Gromos54A7.ifp)
myfp.write(os.getcwd()+"/fun.ifp")
[12]:
'/home/mlehner/PyGromosTools/docs/sphinx_project/Examples/developer_examples/fun.ifp'
[13]:
#parse output and write out again
test = ifp.Ifp(os.getcwd()+"/fun.ifp")
test
[13]:
TITLE
File : 54a7.ifp
Force field : 54A7 (condensed-phase simulations)
Reference : Schmid et al. Eur. Biophys. J. 2011, 40, 843-856
File content : Interaction function parameters
Format : GROMOS11
Initial file : WFVG, AM, CO, JD, Zuerich, September 2010
Time stamp : PHH, Wed May 8 21:23:16 CEST 2013
Remark : The main general changes from the 53A(B)6 force-field
version to the 54A(B)7 force-field version involve
- changed phi/psi torsional parameters of peptides
- new choline CH3 atom type
- new VdW parameters for Na+ and Cl-
- addition of the AIB building block
Remark : PHH, May 2011
- finalized GROMOS11 file distribution
Modifications : [list below changes after May 2011 - with initials, location and date - and update time stamp]
PHH, 27.05.2011: Small correction in comments (carbohydrate dihedrals) - data unaltered
PHH, 06.06.2011: Small correction in comments (carbohydrate dihedrals) - data unaltered
PHH, 09.11.2011: Reintroduced a FORCEFIELD block in all GROMOS11 files.
PHH, 26.06.2012: Introduced MAKETOPVERSION blocks in all GROMOS11 files
PHH, 08.04.2013: Upon conversion of 45A4 to 53A5, which involved a renumbering of the
dihedral-angle types, type 37 was mapped to renumbered dihedral type 3
(sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with syn C4,C5
like Gal, 1-fold term), but with an incorrect force constant of 4.97
instead of 6.66; this is now corrected in the ifp files of 53A5 and
later versions (dihedral type 3 is not used in any other residue;
this problem does not affect the new carbohydrate force field
56A6@CARBO, which does not use this dihedral)
>>> Generated with PyGromosTools (riniker group) <<<
END
FORCEFIELD
54A7
END
MAKETOPVERSION
1.0
END
MASSATOMTYPECODE
# NRMATY NMATY
21 80
# TABLE CONTENT:
# N ATMAS ATMASN
1 1.0080 H
3 13.0190 CH1
4 14.0270 CH2
5 15.0350 CH3
6 16.0430 CH4
12 12.0110 C
14 14.0067 N
16 15.9994 O
19 18.9984 F
23 22.9898 NA
24 24.3050 MG
28 28.0800 SI
31 30.9738 P
32 32.0600 S
35 35.4530 CL
39 39.9480 AR
40 40.0800 CA
56 55.8470 FE
63 63.5460 CU
65 65.3700 ZN
80 79.9040 BR
END
BONDSTRETCHTYPECODE
# NRBTY NBTY
# TABLE CONTENT:
208 52
# ICB(H)[N] CB[N] HB[N] B0[N]
1 15700000.0000000 314000.0000000 0.1000000
# H - OA 750.0
2 18700000.0000000 374000.0000000 0.1000000
# H - N 895.0
3 12300000.0000000 292272.6000000 0.1090000
# HC - C 700.0
4 37000000.0000000 928256.0000000 0.1120000
# C - O 2220.0
5 16600000.0000000 502282.8000000 0.1230000
# C - O 1200.0
6 13400000.0000000 418750.0000000 0.1250000
# C - OM 1000.0
7 12000000.0000000 418176.0000000 0.1320000
# CR1 - NR 1000.0
8 8870000.0000000 313802.8600000 0.1330000
# H - S 750.0
9 10600000.0000000 375006.8000000 0.1330000
# C - NT, NL 900.0
10 11800000.0000000 417460.4000000 0.1330000
# C, CR1 - N, NR, CR1, C 1000.0
11 10500000.0000000 377076.0000000 0.1340000
# C - N, NZ, NE 900.0
12 11700000.0000000 420170.4000000 0.1340000
# C - NR 1000.0
13 10200000.0000000 377318.4000000 0.1360000
# C - OA 900.0
14 11000000.0000000 418968.0000000 0.1380000
# C - NR 1000.0
15 8660000.0000000 334639.7200000 0.1390000
# CH2 - C, CR1 800.0
16 10800000.0000000 417333.6000000 0.1390000
# C, CR1 - CH2, C, CR1 1000.0
17 8540000.0000000 334768.0000000 0.1400000
# C, CR1, CH2 - NR 800.0
18 8180000.0000000 334545.6400000 0.1430000
# CHn - OA 800.0
19 9210000.0000000 376670.5800000 0.1430000
# CHn - OM 900.0
20 6100000.0000000 251225.4500000 0.1435000
# CHn - OA 600.0
21 8710000.0000000 376428.7800000 0.1470000
# CHn - N, NT, NL, NZ, NE 900.0
22 5730000.0000000 251019.8400000 0.1480000
# CHn - NR 600.0
23 7640000.0000000 334693.1200000 0.1480000
# CHn - NR 800.0
24 8600000.0000000 376748.8000000 0.1480000
# O, OM - P 900.0
25 8370000.0000000 376650.0000000 0.1500000
# O - S 900.0
26 5430000.0000000 250909.4400000 0.1520000
# CHn - CHn 600.0
27 7150000.0000000 334748.7000000 0.1530000
# C, CHn - C, CHn 800.0
28 4840000.0000000 250915.2800000 0.1610000
# OA - P 600.0
29 4720000.0000000 250811.3600000 0.1630000
# OA - SI 600.0
30 2720000.0000000 172360.9600000 0.1780000
# FE - C 0.0
31 5940000.0000000 376405.9200000 0.1780000
# CH3 - S 900.0
32 5620000.0000000 376416.3600000 0.1830000
# CH2 - S 900.0
33 3590000.0000000 251077.4200000 0.1870000
# CH1 - SI 600.0
34 640000.0000000 50181.1200000 0.1980000
# NR - FE 120.0
35 628000.0000000 50240.0000000 0.2000000
# NR - FE 120.0
36 5030000.0000000 418656.9600000 0.2040000
# S - S 1000.0
37 540000.0000000 52748.2800000 0.2210000
# NR - FE 126.0
38 23200000.0000000 464000.0000000 0.1000000
# HWat - OWat 1110.0
39 12100000.0000000 292820.0000000 0.1100000
# HChl - CChl 700.0
40 8120000.0000000 501907.5900000 0.1758000
# CChl - CLChl 1200.0
41 8040000.0000000 376416.7200000 0.1530000
# ODmso - SDmso 900.0
42 4950000.0000000 371824.7200000 0.1937990
# SDmso - CDmso 890.0
43 8100000.0000000 501811.2000000 0.1760000
# CCl4 - CLCl4 1200.0
44 13100000.0000000 419258.9500000 0.1265000
# CUrea - OUrea 1000.0
45 10300000.0000000 375435.0000000 0.1350000
# CUrea - NUrea 900.0
46 8710000.0000000 464531.5300000 0.1632990
# HWat - HWat 1110.0
47 2680000.0000000 293088.4300000 0.2338390
# HChl - CLChl 700.0
48 2980000.0000000 502214.7500000 0.2902830
# CLChl - CLChl 1200.0
49 2390000.0000000 373115.5900000 0.2793880
# ODmso - CDmso 890.0
50 2190000.0000000 371384.7300000 0.2911890
# CDmso - CDmso 890.0
51 3970000.0000000 342525.9600000 0.2077000
# HMet - CMet 820.0
52 3040000.0000000 502224.9200000 0.2874070
# CLCl4 - CLCl4 1200.0
1 15700000.0000000 314000.0000000 0.1000000
# H - OA 750.0
2 18700000.0000000 374000.0000000 0.1000000
# H - N 895.0
3 12300000.0000000 292272.6000000 0.1090000
# HC - C 700.0
4 37000000.0000000 928256.0000000 0.1120000
# C - O 2220.0
5 16600000.0000000 502282.8000000 0.1230000
# C - O 1200.0
6 13400000.0000000 418750.0000000 0.1250000
# C - OM 1000.0
7 12000000.0000000 418176.0000000 0.1320000
# CR1 - NR 1000.0
8 8870000.0000000 313802.8600000 0.1330000
# H - S 750.0
9 10600000.0000000 375006.8000000 0.1330000
# C - NT, NL 900.0
10 11800000.0000000 417460.4000000 0.1330000
# C, CR1 - N, NR, CR1, C 1000.0
11 10500000.0000000 377076.0000000 0.1340000
# C - N, NZ, NE 900.0
12 11700000.0000000 420170.4000000 0.1340000
# C - NR 1000.0
13 10200000.0000000 377318.4000000 0.1360000
# C - OA 900.0
14 11000000.0000000 418968.0000000 0.1380000
# C - NR 1000.0
15 8660000.0000000 334639.7200000 0.1390000
# CH2 - C, CR1 800.0
16 10800000.0000000 417333.6000000 0.1390000
# C, CR1 - CH2, C, CR1 1000.0
17 8540000.0000000 334768.0000000 0.1400000
# C, CR1, CH2 - NR 800.0
18 8180000.0000000 334545.6400000 0.1430000
# CHn - OA 800.0
19 9210000.0000000 376670.5800000 0.1430000
# CHn - OM 900.0
20 6100000.0000000 251225.4500000 0.1435000
# CHn - OA 600.0
21 8710000.0000000 376428.7800000 0.1470000
# CHn - N, NT, NL, NZ, NE 900.0
22 5730000.0000000 251019.8400000 0.1480000
# CHn - NR 600.0
23 7640000.0000000 334693.1200000 0.1480000
# CHn - NR 800.0
24 8600000.0000000 376748.8000000 0.1480000
# O, OM - P 900.0
25 8370000.0000000 376650.0000000 0.1500000
# O - S 900.0
26 5430000.0000000 250909.4400000 0.1520000
# CHn - CHn 600.0
27 7150000.0000000 334748.7000000 0.1530000
# C, CHn - C, CHn 800.0
28 4840000.0000000 250915.2800000 0.1610000
# OA - P 600.0
29 4720000.0000000 250811.3600000 0.1630000
# OA - SI 600.0
30 2720000.0000000 172360.9600000 0.1780000
# FE - C 0.0
31 5940000.0000000 376405.9200000 0.1780000
# CH3 - S 900.0
32 5620000.0000000 376416.3600000 0.1830000
# CH2 - S 900.0
33 3590000.0000000 251077.4200000 0.1870000
# CH1 - SI 600.0
34 640000.0000000 50181.1200000 0.1980000
# NR - FE 120.0
35 628000.0000000 50240.0000000 0.2000000
# NR - FE 120.0
36 5030000.0000000 418656.9600000 0.2040000
# S - S 1000.0
37 540000.0000000 52748.2800000 0.2210000
# NR - FE 126.0
38 23200000.0000000 464000.0000000 0.1000000
# HWat - OWat 1110.0
39 12100000.0000000 292820.0000000 0.1100000
# HChl - CChl 700.0
40 8120000.0000000 501907.5900000 0.1758000
# CChl - CLChl 1200.0
41 8040000.0000000 376416.7200000 0.1530000
# ODmso - SDmso 900.0
42 4950000.0000000 371824.7200000 0.1937990
# SDmso - CDmso 890.0
43 8100000.0000000 501811.2000000 0.1760000
# CCl4 - CLCl4 1200.0
44 13100000.0000000 419258.9500000 0.1265000
# CUrea - OUrea 1000.0
45 10300000.0000000 375435.0000000 0.1350000
# CUrea - NUrea 900.0
46 8710000.0000000 464531.5300000 0.1632990
# HWat - HWat 1110.0
47 2680000.0000000 293088.4300000 0.2338390
# HChl - CLChl 700.0
48 2980000.0000000 502214.7500000 0.2902830
# CLChl - CLChl 1200.0
49 2390000.0000000 373115.5900000 0.2793880
# ODmso - CDmso 890.0
50 2190000.0000000 371384.7300000 0.2911890
# CDmso - CDmso 890.0
51 3970000.0000000 342525.9600000 0.2077000
# HMet - CMet 820.0
52 3040000.0000000 502224.9200000 0.2874070
# CLCl4 - CLCl4 1200.0
1 15700000.0000000 314000.0000000 0.1000000
# H - OA 750.0
2 18700000.0000000 374000.0000000 0.1000000
# H - N 895.0
3 12300000.0000000 292272.6000000 0.1090000
# HC - C 700.0
4 37000000.0000000 928256.0000000 0.1120000
# C - O 2220.0
5 16600000.0000000 502282.8000000 0.1230000
# C - O 1200.0
6 13400000.0000000 418750.0000000 0.1250000
# C - OM 1000.0
7 12000000.0000000 418176.0000000 0.1320000
# CR1 - NR 1000.0
8 8870000.0000000 313802.8600000 0.1330000
# H - S 750.0
9 10600000.0000000 375006.8000000 0.1330000
# C - NT, NL 900.0
10 11800000.0000000 417460.4000000 0.1330000
# C, CR1 - N, NR, CR1, C 1000.0
11 10500000.0000000 377076.0000000 0.1340000
# C - N, NZ, NE 900.0
12 11700000.0000000 420170.4000000 0.1340000
# C - NR 1000.0
13 10200000.0000000 377318.4000000 0.1360000
# C - OA 900.0
14 11000000.0000000 418968.0000000 0.1380000
# C - NR 1000.0
15 8660000.0000000 334639.7200000 0.1390000
# CH2 - C, CR1 800.0
16 10800000.0000000 417333.6000000 0.1390000
# C, CR1 - CH2, C, CR1 1000.0
17 8540000.0000000 334768.0000000 0.1400000
# C, CR1, CH2 - NR 800.0
18 8180000.0000000 334545.6400000 0.1430000
# CHn - OA 800.0
19 9210000.0000000 376670.5800000 0.1430000
# CHn - OM 900.0
20 6100000.0000000 251225.4500000 0.1435000
# CHn - OA 600.0
21 8710000.0000000 376428.7800000 0.1470000
# CHn - N, NT, NL, NZ, NE 900.0
22 5730000.0000000 251019.8400000 0.1480000
# CHn - NR 600.0
23 7640000.0000000 334693.1200000 0.1480000
# CHn - NR 800.0
24 8600000.0000000 376748.8000000 0.1480000
# O, OM - P 900.0
25 8370000.0000000 376650.0000000 0.1500000
# O - S 900.0
26 5430000.0000000 250909.4400000 0.1520000
# CHn - CHn 600.0
27 7150000.0000000 334748.7000000 0.1530000
# C, CHn - C, CHn 800.0
28 4840000.0000000 250915.2800000 0.1610000
# OA - P 600.0
29 4720000.0000000 250811.3600000 0.1630000
# OA - SI 600.0
30 2720000.0000000 172360.9600000 0.1780000
# FE - C 0.0
31 5940000.0000000 376405.9200000 0.1780000
# CH3 - S 900.0
32 5620000.0000000 376416.3600000 0.1830000
# CH2 - S 900.0
33 3590000.0000000 251077.4200000 0.1870000
# CH1 - SI 600.0
34 640000.0000000 50181.1200000 0.1980000
# NR - FE 120.0
35 628000.0000000 50240.0000000 0.2000000
# NR - FE 120.0
36 5030000.0000000 418656.9600000 0.2040000
# S - S 1000.0
37 540000.0000000 52748.2800000 0.2210000
# NR - FE 126.0
38 23200000.0000000 464000.0000000 0.1000000
# HWat - OWat 1110.0
39 12100000.0000000 292820.0000000 0.1100000
# HChl - CChl 700.0
40 8120000.0000000 501907.5900000 0.1758000
# CChl - CLChl 1200.0
41 8040000.0000000 376416.7200000 0.1530000
# ODmso - SDmso 900.0
42 4950000.0000000 371824.7200000 0.1937990
# SDmso - CDmso 890.0
43 8100000.0000000 501811.2000000 0.1760000
# CCl4 - CLCl4 1200.0
44 13100000.0000000 419258.9500000 0.1265000
# CUrea - OUrea 1000.0
45 10300000.0000000 375435.0000000 0.1350000
# CUrea - NUrea 900.0
46 8710000.0000000 464531.5300000 0.1632990
# HWat - HWat 1110.0
47 2680000.0000000 293088.4300000 0.2338390
# HChl - CLChl 700.0
48 2980000.0000000 502214.7500000 0.2902830
# CLChl - CLChl 1200.0
49 2390000.0000000 373115.5900000 0.2793880
# ODmso - CDmso 890.0
50 2190000.0000000 371384.7300000 0.2911890
# CDmso - CDmso 890.0
51 3970000.0000000 342525.9600000 0.2077000
# HMet - CMet 820.0
52 3040000.0000000 502224.9200000 0.2874070
# CLCl4 - CLCl4 1200.0
1 15700000.0000000 314000.0000000 0.1000000
# H - OA 750.0
2 18700000.0000000 374000.0000000 0.1000000
# H - N 895.0
3 12300000.0000000 292272.6000000 0.1090000
# HC - C 700.0
4 37000000.0000000 928256.0000000 0.1120000
# C - O 2220.0
5 16600000.0000000 502282.8000000 0.1230000
# C - O 1200.0
6 13400000.0000000 418750.0000000 0.1250000
# C - OM 1000.0
7 12000000.0000000 418176.0000000 0.1320000
# CR1 - NR 1000.0
8 8870000.0000000 313802.8600000 0.1330000
# H - S 750.0
9 10600000.0000000 375006.8000000 0.1330000
# C - NT, NL 900.0
10 11800000.0000000 417460.4000000 0.1330000
# C, CR1 - N, NR, CR1, C 1000.0
11 10500000.0000000 377076.0000000 0.1340000
# C - N, NZ, NE 900.0
12 11700000.0000000 420170.4000000 0.1340000
# C - NR 1000.0
13 10200000.0000000 377318.4000000 0.1360000
# C - OA 900.0
14 11000000.0000000 418968.0000000 0.1380000
# C - NR 1000.0
15 8660000.0000000 334639.7200000 0.1390000
# CH2 - C, CR1 800.0
16 10800000.0000000 417333.6000000 0.1390000
# C, CR1 - CH2, C, CR1 1000.0
17 8540000.0000000 334768.0000000 0.1400000
# C, CR1, CH2 - NR 800.0
18 8180000.0000000 334545.6400000 0.1430000
# CHn - OA 800.0
19 9210000.0000000 376670.5800000 0.1430000
# CHn - OM 900.0
20 6100000.0000000 251225.4500000 0.1435000
# CHn - OA 600.0
21 8710000.0000000 376428.7800000 0.1470000
# CHn - N, NT, NL, NZ, NE 900.0
22 5730000.0000000 251019.8400000 0.1480000
# CHn - NR 600.0
23 7640000.0000000 334693.1200000 0.1480000
# CHn - NR 800.0
24 8600000.0000000 376748.8000000 0.1480000
# O, OM - P 900.0
25 8370000.0000000 376650.0000000 0.1500000
# O - S 900.0
26 5430000.0000000 250909.4400000 0.1520000
# CHn - CHn 600.0
27 7150000.0000000 334748.7000000 0.1530000
# C, CHn - C, CHn 800.0
28 4840000.0000000 250915.2800000 0.1610000
# OA - P 600.0
29 4720000.0000000 250811.3600000 0.1630000
# OA - SI 600.0
30 2720000.0000000 172360.9600000 0.1780000
# FE - C 0.0
31 5940000.0000000 376405.9200000 0.1780000
# CH3 - S 900.0
32 5620000.0000000 376416.3600000 0.1830000
# CH2 - S 900.0
33 3590000.0000000 251077.4200000 0.1870000
# CH1 - SI 600.0
34 640000.0000000 50181.1200000 0.1980000
# NR - FE 120.0
35 628000.0000000 50240.0000000 0.2000000
# NR - FE 120.0
36 5030000.0000000 418656.9600000 0.2040000
# S - S 1000.0
37 540000.0000000 52748.2800000 0.2210000
# NR - FE 126.0
38 23200000.0000000 464000.0000000 0.1000000
# HWat - OWat 1110.0
39 12100000.0000000 292820.0000000 0.1100000
# HChl - CChl 700.0
40 8120000.0000000 501907.5900000 0.1758000
# CChl - CLChl 1200.0
41 8040000.0000000 376416.7200000 0.1530000
# ODmso - SDmso 900.0
42 4950000.0000000 371824.7200000 0.1937990
# SDmso - CDmso 890.0
43 8100000.0000000 501811.2000000 0.1760000
# CCl4 - CLCl4 1200.0
44 13100000.0000000 419258.9500000 0.1265000
# CUrea - OUrea 1000.0
45 10300000.0000000 375435.0000000 0.1350000
# CUrea - NUrea 900.0
46 8710000.0000000 464531.5300000 0.1632990
# HWat - HWat 1110.0
47 2680000.0000000 293088.4300000 0.2338390
# HChl - CLChl 700.0
48 2980000.0000000 502214.7500000 0.2902830
# CLChl - CLChl 1200.0
49 2390000.0000000 373115.5900000 0.2793880
# ODmso - CDmso 890.0
50 2190000.0000000 371384.7300000 0.2911890
# CDmso - CDmso 890.0
51 3970000.0000000 342525.9600000 0.2077000
# HMet - CMet 820.0
52 3040000.0000000 502224.9200000 0.2874070
# CLCl4 - CLCl4 1200.0
END
BONDANGLEBENDTYPECODE
# NRTTY NTTY
216 54
# TABLE CONTENT:
# ICT(H)[N] CT[N] CHT[N] (T0[N])
1 380.0000000 0.1155010 90.0000000
# NR - FE - C 90
2 420.0000000 0.1276857 90.0000000
# NR - FE - NR 100
3 405.0000000 0.1217706 96.0000000
# H - S - CH2 95
4 475.0000000 0.1400826 100.0000000
# CH2 - S - CH3 110
5 420.0000000 0.1212218 103.0000000
# OA - P - OA 95
6 490.0000000 0.1402851 104.0000000
# CH2 - S - S 110
7 465.0000000 0.1278875 108.0000000
# CH2 - S - S 110
8 285.0000000 0.0769125 109.5000000
# CHn - CHn - CHn, NR 60
9 320.0000000 0.0863861 109.5000000
# CHn, OA - CHn - OA, NR 68
10 380.0000000 0.1026267 109.5000000
# CHn, OA - CHn - OA, NR 68
11 425.0000000 0.1148071 109.5000000
# CHn, OA - CHn - OA, NR 68
12 450.0000000 0.1215740 109.5000000
# X - OA, SI - X 95
13 520.0000000 0.1405212 109.5000000
# CHn,C - CHn - C, CHn, OA, OM, N, NE 110
14 450.0000000 0.1214233 109.6000000
# OM - P - OA 95
15 530.0000000 0.1404875 111.0000000
# CHn - CHn - C, CHn, OA, NR, NT, NL 110
16 545.0000000 0.1404514 113.0000000
# CHn - CH2 - S 110
17 50.0000000 0.0122966 115.0000000
# NR - FE - NR 10 0
18 460.0000000 0.1148848 115.0000000
# H - N - CHn 90
19 610.0000000 0.1524165 115.0000000
# CHn, C - C - OA, N, NT, NL 120
20 465.0000000 0.1142186 116.0000000
# H - NE - CH2 90
21 620.0000000 0.1523609 116.0000000
# CH2 - N - CH1 120
22 635.0000000 0.1533602 117.0000000
# CH2 - N - CH1 120
23 390.0000000 0.0889104 120.0000000
# H - NT, NZ, NE - C 70
24 445.0000000 0.1014759 120.0000000
# H - NT, NZ - H 80
25 505.0000000 0.1151837 120.0000000
# H - NT, NZ - H 80
26 530.0000000 0.1208953 120.0000000
# P, SI - OA - CHn, P 95
27 560.0000000 0.1277492 120.0000000
# P, SI - OA - CHn, P 95
28 670.0000000 0.1528802 120.0000000
# NZ - C - NZ, NE 120
29 780.0000000 0.1780111 120.0000000
# OM - P - OM 140
30 685.0000000 0.1531273 121.0000000
# OM - P - OM 140
31 700.0000000 0.1531743 122.0000000
# CH1, CH2 - N - C 120
32 415.0000000 0.0887438 123.0000000
# H - N - C 70
33 730.0000000 0.1526692 124.0000000
# H - N - C 70
34 375.0000000 0.0764902 125.0000000
# FE - NR - CR1 60
35 750.0000000 0.1531408 125.0000000
# FE - NR - CR1 60
36 575.0000000 0.1144874 126.0000000
# H, HC - 5ring - 90 0
37 640.0000000 0.1274467 126.0000000
# X - 5ring - 100 0
38 770.0000000 0.1533654 126.0000000
# OM - C - OM 120 0
39 760.0000000 0.1277550 132.0000000
# OM - C - OM 120 0
40 2215.0000000 0.1211270 155.0000000
# SI - OA - SI 95
41 91350.0000000 0.0726402 180.0000000
# Fe - C - O 57
42 434.0000000 0.1172432 109.5000000
# HWat - OWat - HWat 92
43 484.0000000 0.1337652 107.5700000
# HChl - CChl - CLChl 105 0
44 632.0000000 0.1668906 111.3000000
# CLChl - CChl - CLChl 131
45 469.0000000 0.1402453 97.4000000
# CDmso - SDmso - CDmso 110
46 503.0000000 0.1402600 106.7500000
# CDmso - SDmso - ODmso 110
47 443.0000000 0.1210842 108.5300000
# HMet - OMet - CMet 95
48 618.0000000 0.1670474 109.5000000
# CLCl4 - CCl4 - CLCl4 131
49 507.0000000 0.1400865 107.6000000
# FTFE - CTFE - FTFE 100
50 448.0000000 0.1210326 109.5000000
# HTFE - OTFE - CHTFE 85
51 524.0000000 0.1401795 110.3000000
# OTFE - CHTFE - CTFE 97
52 532.0000000 0.1402568 111.4000000
# CHTFE - CTFE - FTFE 95
53 636.0000000 0.1530544 117.2000000
# NUrea - CUrea - NUrea 120
54 690.0000000 0.1529482 121.4000000
# OUrea - CUrea - NUrea 120
1 380.0000000 0.1155010 90.0000000
# NR - FE - C 90
2 420.0000000 0.1276857 90.0000000
# NR - FE - NR 100
3 405.0000000 0.1217706 96.0000000
# H - S - CH2 95
4 475.0000000 0.1400826 100.0000000
# CH2 - S - CH3 110
5 420.0000000 0.1212218 103.0000000
# OA - P - OA 95
6 490.0000000 0.1402851 104.0000000
# CH2 - S - S 110
7 465.0000000 0.1278875 108.0000000
# CH2 - S - S 110
8 285.0000000 0.0769125 109.5000000
# CHn - CHn - CHn, NR 60
9 320.0000000 0.0863861 109.5000000
# CHn, OA - CHn - OA, NR 68
10 380.0000000 0.1026267 109.5000000
# CHn, OA - CHn - OA, NR 68
11 425.0000000 0.1148071 109.5000000
# CHn, OA - CHn - OA, NR 68
12 450.0000000 0.1215740 109.5000000
# X - OA, SI - X 95
13 520.0000000 0.1405212 109.5000000
# CHn,C - CHn - C, CHn, OA, OM, N, NE 110
14 450.0000000 0.1214233 109.6000000
# OM - P - OA 95
15 530.0000000 0.1404875 111.0000000
# CHn - CHn - C, CHn, OA, NR, NT, NL 110
16 545.0000000 0.1404514 113.0000000
# CHn - CH2 - S 110
17 50.0000000 0.0122966 115.0000000
# NR - FE - NR 10 0
18 460.0000000 0.1148848 115.0000000
# H - N - CHn 90
19 610.0000000 0.1524165 115.0000000
# CHn, C - C - OA, N, NT, NL 120
20 465.0000000 0.1142186 116.0000000
# H - NE - CH2 90
21 620.0000000 0.1523609 116.0000000
# CH2 - N - CH1 120
22 635.0000000 0.1533602 117.0000000
# CH2 - N - CH1 120
23 390.0000000 0.0889104 120.0000000
# H - NT, NZ, NE - C 70
24 445.0000000 0.1014759 120.0000000
# H - NT, NZ - H 80
25 505.0000000 0.1151837 120.0000000
# H - NT, NZ - H 80
26 530.0000000 0.1208953 120.0000000
# P, SI - OA - CHn, P 95
27 560.0000000 0.1277492 120.0000000
# P, SI - OA - CHn, P 95
28 670.0000000 0.1528802 120.0000000
# NZ - C - NZ, NE 120
29 780.0000000 0.1780111 120.0000000
# OM - P - OM 140
30 685.0000000 0.1531273 121.0000000
# OM - P - OM 140
31 700.0000000 0.1531743 122.0000000
# CH1, CH2 - N - C 120
32 415.0000000 0.0887438 123.0000000
# H - N - C 70
33 730.0000000 0.1526692 124.0000000
# H - N - C 70
34 375.0000000 0.0764902 125.0000000
# FE - NR - CR1 60
35 750.0000000 0.1531408 125.0000000
# FE - NR - CR1 60
36 575.0000000 0.1144874 126.0000000
# H, HC - 5ring - 90 0
37 640.0000000 0.1274467 126.0000000
# X - 5ring - 100 0
38 770.0000000 0.1533654 126.0000000
# OM - C - OM 120 0
39 760.0000000 0.1277550 132.0000000
# OM - C - OM 120 0
40 2215.0000000 0.1211270 155.0000000
# SI - OA - SI 95
41 91350.0000000 0.0726402 180.0000000
# Fe - C - O 57
42 434.0000000 0.1172432 109.5000000
# HWat - OWat - HWat 92
43 484.0000000 0.1337652 107.5700000
# HChl - CChl - CLChl 105 0
44 632.0000000 0.1668906 111.3000000
# CLChl - CChl - CLChl 131
45 469.0000000 0.1402453 97.4000000
# CDmso - SDmso - CDmso 110
46 503.0000000 0.1402600 106.7500000
# CDmso - SDmso - ODmso 110
47 443.0000000 0.1210842 108.5300000
# HMet - OMet - CMet 95
48 618.0000000 0.1670474 109.5000000
# CLCl4 - CCl4 - CLCl4 131
49 507.0000000 0.1400865 107.6000000
# FTFE - CTFE - FTFE 100
50 448.0000000 0.1210326 109.5000000
# HTFE - OTFE - CHTFE 85
51 524.0000000 0.1401795 110.3000000
# OTFE - CHTFE - CTFE 97
52 532.0000000 0.1402568 111.4000000
# CHTFE - CTFE - FTFE 95
53 636.0000000 0.1530544 117.2000000
# NUrea - CUrea - NUrea 120
54 690.0000000 0.1529482 121.4000000
# OUrea - CUrea - NUrea 120
1 380.0000000 0.1155010 90.0000000
# NR - FE - C 90
2 420.0000000 0.1276857 90.0000000
# NR - FE - NR 100
3 405.0000000 0.1217706 96.0000000
# H - S - CH2 95
4 475.0000000 0.1400826 100.0000000
# CH2 - S - CH3 110
5 420.0000000 0.1212218 103.0000000
# OA - P - OA 95
6 490.0000000 0.1402851 104.0000000
# CH2 - S - S 110
7 465.0000000 0.1278875 108.0000000
# CH2 - S - S 110
8 285.0000000 0.0769125 109.5000000
# CHn - CHn - CHn, NR 60
9 320.0000000 0.0863861 109.5000000
# CHn, OA - CHn - OA, NR 68
10 380.0000000 0.1026267 109.5000000
# CHn, OA - CHn - OA, NR 68
11 425.0000000 0.1148071 109.5000000
# CHn, OA - CHn - OA, NR 68
12 450.0000000 0.1215740 109.5000000
# X - OA, SI - X 95
13 520.0000000 0.1405212 109.5000000
# CHn,C - CHn - C, CHn, OA, OM, N, NE 110
14 450.0000000 0.1214233 109.6000000
# OM - P - OA 95
15 530.0000000 0.1404875 111.0000000
# CHn - CHn - C, CHn, OA, NR, NT, NL 110
16 545.0000000 0.1404514 113.0000000
# CHn - CH2 - S 110
17 50.0000000 0.0122966 115.0000000
# NR - FE - NR 10 0
18 460.0000000 0.1148848 115.0000000
# H - N - CHn 90
19 610.0000000 0.1524165 115.0000000
# CHn, C - C - OA, N, NT, NL 120
20 465.0000000 0.1142186 116.0000000
# H - NE - CH2 90
21 620.0000000 0.1523609 116.0000000
# CH2 - N - CH1 120
22 635.0000000 0.1533602 117.0000000
# CH2 - N - CH1 120
23 390.0000000 0.0889104 120.0000000
# H - NT, NZ, NE - C 70
24 445.0000000 0.1014759 120.0000000
# H - NT, NZ - H 80
25 505.0000000 0.1151837 120.0000000
# H - NT, NZ - H 80
26 530.0000000 0.1208953 120.0000000
# P, SI - OA - CHn, P 95
27 560.0000000 0.1277492 120.0000000
# P, SI - OA - CHn, P 95
28 670.0000000 0.1528802 120.0000000
# NZ - C - NZ, NE 120
29 780.0000000 0.1780111 120.0000000
# OM - P - OM 140
30 685.0000000 0.1531273 121.0000000
# OM - P - OM 140
31 700.0000000 0.1531743 122.0000000
# CH1, CH2 - N - C 120
32 415.0000000 0.0887438 123.0000000
# H - N - C 70
33 730.0000000 0.1526692 124.0000000
# H - N - C 70
34 375.0000000 0.0764902 125.0000000
# FE - NR - CR1 60
35 750.0000000 0.1531408 125.0000000
# FE - NR - CR1 60
36 575.0000000 0.1144874 126.0000000
# H, HC - 5ring - 90 0
37 640.0000000 0.1274467 126.0000000
# X - 5ring - 100 0
38 770.0000000 0.1533654 126.0000000
# OM - C - OM 120 0
39 760.0000000 0.1277550 132.0000000
# OM - C - OM 120 0
40 2215.0000000 0.1211270 155.0000000
# SI - OA - SI 95
41 91350.0000000 0.0726402 180.0000000
# Fe - C - O 57
42 434.0000000 0.1172432 109.5000000
# HWat - OWat - HWat 92
43 484.0000000 0.1337652 107.5700000
# HChl - CChl - CLChl 105 0
44 632.0000000 0.1668906 111.3000000
# CLChl - CChl - CLChl 131
45 469.0000000 0.1402453 97.4000000
# CDmso - SDmso - CDmso 110
46 503.0000000 0.1402600 106.7500000
# CDmso - SDmso - ODmso 110
47 443.0000000 0.1210842 108.5300000
# HMet - OMet - CMet 95
48 618.0000000 0.1670474 109.5000000
# CLCl4 - CCl4 - CLCl4 131
49 507.0000000 0.1400865 107.6000000
# FTFE - CTFE - FTFE 100
50 448.0000000 0.1210326 109.5000000
# HTFE - OTFE - CHTFE 85
51 524.0000000 0.1401795 110.3000000
# OTFE - CHTFE - CTFE 97
52 532.0000000 0.1402568 111.4000000
# CHTFE - CTFE - FTFE 95
53 636.0000000 0.1530544 117.2000000
# NUrea - CUrea - NUrea 120
54 690.0000000 0.1529482 121.4000000
# OUrea - CUrea - NUrea 120
1 380.0000000 0.1155010 90.0000000
# NR - FE - C 90
2 420.0000000 0.1276857 90.0000000
# NR - FE - NR 100
3 405.0000000 0.1217706 96.0000000
# H - S - CH2 95
4 475.0000000 0.1400826 100.0000000
# CH2 - S - CH3 110
5 420.0000000 0.1212218 103.0000000
# OA - P - OA 95
6 490.0000000 0.1402851 104.0000000
# CH2 - S - S 110
7 465.0000000 0.1278875 108.0000000
# CH2 - S - S 110
8 285.0000000 0.0769125 109.5000000
# CHn - CHn - CHn, NR 60
9 320.0000000 0.0863861 109.5000000
# CHn, OA - CHn - OA, NR 68
10 380.0000000 0.1026267 109.5000000
# CHn, OA - CHn - OA, NR 68
11 425.0000000 0.1148071 109.5000000
# CHn, OA - CHn - OA, NR 68
12 450.0000000 0.1215740 109.5000000
# X - OA, SI - X 95
13 520.0000000 0.1405212 109.5000000
# CHn,C - CHn - C, CHn, OA, OM, N, NE 110
14 450.0000000 0.1214233 109.6000000
# OM - P - OA 95
15 530.0000000 0.1404875 111.0000000
# CHn - CHn - C, CHn, OA, NR, NT, NL 110
16 545.0000000 0.1404514 113.0000000
# CHn - CH2 - S 110
17 50.0000000 0.0122966 115.0000000
# NR - FE - NR 10 0
18 460.0000000 0.1148848 115.0000000
# H - N - CHn 90
19 610.0000000 0.1524165 115.0000000
# CHn, C - C - OA, N, NT, NL 120
20 465.0000000 0.1142186 116.0000000
# H - NE - CH2 90
21 620.0000000 0.1523609 116.0000000
# CH2 - N - CH1 120
22 635.0000000 0.1533602 117.0000000
# CH2 - N - CH1 120
23 390.0000000 0.0889104 120.0000000
# H - NT, NZ, NE - C 70
24 445.0000000 0.1014759 120.0000000
# H - NT, NZ - H 80
25 505.0000000 0.1151837 120.0000000
# H - NT, NZ - H 80
26 530.0000000 0.1208953 120.0000000
# P, SI - OA - CHn, P 95
27 560.0000000 0.1277492 120.0000000
# P, SI - OA - CHn, P 95
28 670.0000000 0.1528802 120.0000000
# NZ - C - NZ, NE 120
29 780.0000000 0.1780111 120.0000000
# OM - P - OM 140
30 685.0000000 0.1531273 121.0000000
# OM - P - OM 140
31 700.0000000 0.1531743 122.0000000
# CH1, CH2 - N - C 120
32 415.0000000 0.0887438 123.0000000
# H - N - C 70
33 730.0000000 0.1526692 124.0000000
# H - N - C 70
34 375.0000000 0.0764902 125.0000000
# FE - NR - CR1 60
35 750.0000000 0.1531408 125.0000000
# FE - NR - CR1 60
36 575.0000000 0.1144874 126.0000000
# H, HC - 5ring - 90 0
37 640.0000000 0.1274467 126.0000000
# X - 5ring - 100 0
38 770.0000000 0.1533654 126.0000000
# OM - C - OM 120 0
39 760.0000000 0.1277550 132.0000000
# OM - C - OM 120 0
40 2215.0000000 0.1211270 155.0000000
# SI - OA - SI 95
41 91350.0000000 0.0726402 180.0000000
# Fe - C - O 57
42 434.0000000 0.1172432 109.5000000
# HWat - OWat - HWat 92
43 484.0000000 0.1337652 107.5700000
# HChl - CChl - CLChl 105 0
44 632.0000000 0.1668906 111.3000000
# CLChl - CChl - CLChl 131
45 469.0000000 0.1402453 97.4000000
# CDmso - SDmso - CDmso 110
46 503.0000000 0.1402600 106.7500000
# CDmso - SDmso - ODmso 110
47 443.0000000 0.1210842 108.5300000
# HMet - OMet - CMet 95
48 618.0000000 0.1670474 109.5000000
# CLCl4 - CCl4 - CLCl4 131
49 507.0000000 0.1400865 107.6000000
# FTFE - CTFE - FTFE 100
50 448.0000000 0.1210326 109.5000000
# HTFE - OTFE - CHTFE 85
51 524.0000000 0.1401795 110.3000000
# OTFE - CHTFE - CTFE 97
52 532.0000000 0.1402568 111.4000000
# CHTFE - CTFE - FTFE 95
53 636.0000000 0.1530544 117.2000000
# NUrea - CUrea - NUrea 120
54 690.0000000 0.1529482 121.4000000
# OUrea - CUrea - NUrea 120
END
IMPDIHEDRALTYPECODE
# NRQTY NQTY
20 5
# TABLE CONTENT:
# ICQ CQ Q0
1 0.0510000 0.0000000
# planar groups 40
2 0.1020000 35.2643900
# tetrahedral centres 80
3 0.2040000 0.0000000
# heme iron 160
4 0.0510000 180.0000000
# planar groups 40
5 0.1020000 -35.2643900
# tetrahedral centres 80
1 0.0510000 0.0000000
# planar groups 40
2 0.1020000 35.2643900
# tetrahedral centres 80
3 0.2040000 0.0000000
# heme iron 160
4 0.0510000 180.0000000
# planar groups 40
5 0.1020000 -35.2643900
# tetrahedral centres 80
1 0.0510000 0.0000000
# planar groups 40
2 0.1020000 35.2643900
# tetrahedral centres 80
3 0.2040000 0.0000000
# heme iron 160
4 0.0510000 180.0000000
# planar groups 40
5 0.1020000 -35.2643900
# tetrahedral centres 80
1 0.0510000 0.0000000
# planar groups 40
2 0.1020000 35.2643900
# tetrahedral centres 80
3 0.2040000 0.0000000
# heme iron 160
4 0.0510000 180.0000000
# planar groups 40
5 0.1020000 -35.2643900
# tetrahedral centres 80
END
TORSDIHEDRALTYPECODE
# NRPTY NPTY
180 45
# TABLE CONTENT:
# ICP(H)[N] CP[N] PD NP
1 2.670 180.000 1.0
# X - CHn - X - X 0
# (sugar: C4-C5-C6-O6, omega dihedral, specific to residue with syn C4,C5 like Gal, 1-fold term)
2 3.410 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for beta anomer, 1-fold term)
3 6.660 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with syn C4,C5 like Gal, 1-fold term)
4 5.860 180.000 1.0
# X - N - X - X 0
#
5 9.350 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with anti C4,C5 like Glc, 1-fold term)
6 9.450 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for alpha anomer, 1-fold term)
7 2.790 0.000 1.0
# X - P - X - X 0
#
8 5.350 0.000 1.0
# X - O5* - X - X 0
#
9 1.530 180.000 2.0
# X - C1 - X - X 0
#
10 5.860 180.000 2.0
# X - X - X - X 0
#
11 7.110 180.000 2.0
# X - X - X - X 0
#
12 16.700 180.000 2.0
# X - X - X - X 0
#
13 24.000 180.000 2.0
# X - CHn - X - X 0
#
14 33.500 180.000 2.0
# X - X - X - X 0
#
15 41.800 180.000 2.0
# X - X - X - X 0
#
16 0.000 0.000 2.0
# X - X - X - X 0
#
17 0.418 0.000 2.0
# X - O - X - X 0
#
18 2.090 0.000 2.0
# X - O - X - X 0
#
19 3.140 0.000 2.0
# X - X - X - X 0
#
20 5.090 0.000 2.0
# X - O - X - X 0
#
21 16.700 0.000 2.0
# X - X - X - X 0
#
22 1.050 0.000 3.0
# X - X - X - X 0
#
23 1.260 0.000 3.0
# X - X - X - X 0
#
24 1.300 0.000 3.0
# X - HTFE - X - X 0
#
25 2.530 0.000 3.0
# X - O5* - X - X 0
#
26 2.930 0.000 3.0
# X - X - X - X 0
#
27 3.190 0.000 3.0
# X - O - X - X 0
#
28 3.650 0.000 3.0
# X - OA - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for alpha anomer, 3-fold term)
29 3.770 0.000 3.0
# X - X - X - X 0
#
30 3.900 0.000 3.0
# X - CHn - X - X 0
# (sugar: C(n-1)-Cn-On-Hn with n=2,3,4,6, chi dihedrals, including glycosidic psi dihedral)
31 4.180 0.000 3.0
# X - HC - X - X 0
#
32 4.690 0.000 3.0
# X - AO - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for beta anomer, 3-fold term)
33 5.440 0.000 3.0
# X - HC - X - X 0
#
34 5.920 0.000 3.0
# X - X - X - X 0
#
35 7.690 0.000 3.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with syn C4,C5 like Gal, 3-fold term)
36 8.620 0.000 3.0
# X - N - X - X 0
#
37 9.500 0.000 3.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with anti C4,C5 like Glc, 3-fold term)
38 0.000 0.000 4.0
# X - X - X - X 0
#
39 1.000 180.000 6.0
# X - X - X - X 0
#
40 1.000 0.000 6.0
# X - X - X - X 0
#
41 3.770 0.000 6.0
# X - X - X - X 0
#
42 3.500 180.000 2.0
# X - X - X - X 0
#
43 2.800 0.000 3.0
# X - X - X - X 0
#
44 0.700 180.000 6.0
# X - X - X - X 0
#
45 0.400 0.000 6.0
# X - X - X - X 0
#
1 2.670 180.000 1.0
# X - CHn - X - X 0
# (sugar: C4-C5-C6-O6, omega dihedral, specific to residue with syn C4,C5 like Gal, 1-fold term)
2 3.410 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for beta anomer, 1-fold term)
3 6.660 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with syn C4,C5 like Gal, 1-fold term)
4 5.860 180.000 1.0
# X - N - X - X 0
#
5 9.350 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with anti C4,C5 like Glc, 1-fold term)
6 9.450 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for alpha anomer, 1-fold term)
7 2.790 0.000 1.0
# X - P - X - X 0
#
8 5.350 0.000 1.0
# X - O5* - X - X 0
#
9 1.530 180.000 2.0
# X - C1 - X - X 0
#
10 5.860 180.000 2.0
# X - X - X - X 0
#
11 7.110 180.000 2.0
# X - X - X - X 0
#
12 16.700 180.000 2.0
# X - X - X - X 0
#
13 24.000 180.000 2.0
# X - CHn - X - X 0
#
14 33.500 180.000 2.0
# X - X - X - X 0
#
15 41.800 180.000 2.0
# X - X - X - X 0
#
16 0.000 0.000 2.0
# X - X - X - X 0
#
17 0.418 0.000 2.0
# X - O - X - X 0
#
18 2.090 0.000 2.0
# X - O - X - X 0
#
19 3.140 0.000 2.0
# X - X - X - X 0
#
20 5.090 0.000 2.0
# X - O - X - X 0
#
21 16.700 0.000 2.0
# X - X - X - X 0
#
22 1.050 0.000 3.0
# X - X - X - X 0
#
23 1.260 0.000 3.0
# X - X - X - X 0
#
24 1.300 0.000 3.0
# X - HTFE - X - X 0
#
25 2.530 0.000 3.0
# X - O5* - X - X 0
#
26 2.930 0.000 3.0
# X - X - X - X 0
#
27 3.190 0.000 3.0
# X - O - X - X 0
#
28 3.650 0.000 3.0
# X - OA - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for alpha anomer, 3-fold term)
29 3.770 0.000 3.0
# X - X - X - X 0
#
30 3.900 0.000 3.0
# X - CHn - X - X 0
# (sugar: C(n-1)-Cn-On-Hn with n=2,3,4,6, chi dihedrals, including glycosidic psi dihedral)
31 4.180 0.000 3.0
# X - HC - X - X 0
#
32 4.690 0.000 3.0
# X - AO - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for beta anomer, 3-fold term)
33 5.440 0.000 3.0
# X - HC - X - X 0
#
34 5.920 0.000 3.0
# X - X - X - X 0
#
35 7.690 0.000 3.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with syn C4,C5 like Gal, 3-fold term)
36 8.620 0.000 3.0
# X - N - X - X 0
#
37 9.500 0.000 3.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with anti C4,C5 like Glc, 3-fold term)
38 0.000 0.000 4.0
# X - X - X - X 0
#
39 1.000 180.000 6.0
# X - X - X - X 0
#
40 1.000 0.000 6.0
# X - X - X - X 0
#
41 3.770 0.000 6.0
# X - X - X - X 0
#
42 3.500 180.000 2.0
# X - X - X - X 0
#
43 2.800 0.000 3.0
# X - X - X - X 0
#
44 0.700 180.000 6.0
# X - X - X - X 0
#
45 0.400 0.000 6.0
# X - X - X - X 0
#
1 2.670 180.000 1.0
# X - CHn - X - X 0
# (sugar: C4-C5-C6-O6, omega dihedral, specific to residue with syn C4,C5 like Gal, 1-fold term)
2 3.410 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for beta anomer, 1-fold term)
3 6.660 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with syn C4,C5 like Gal, 1-fold term)
4 5.860 180.000 1.0
# X - N - X - X 0
#
5 9.350 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with anti C4,C5 like Glc, 1-fold term)
6 9.450 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for alpha anomer, 1-fold term)
7 2.790 0.000 1.0
# X - P - X - X 0
#
8 5.350 0.000 1.0
# X - O5* - X - X 0
#
9 1.530 180.000 2.0
# X - C1 - X - X 0
#
10 5.860 180.000 2.0
# X - X - X - X 0
#
11 7.110 180.000 2.0
# X - X - X - X 0
#
12 16.700 180.000 2.0
# X - X - X - X 0
#
13 24.000 180.000 2.0
# X - CHn - X - X 0
#
14 33.500 180.000 2.0
# X - X - X - X 0
#
15 41.800 180.000 2.0
# X - X - X - X 0
#
16 0.000 0.000 2.0
# X - X - X - X 0
#
17 0.418 0.000 2.0
# X - O - X - X 0
#
18 2.090 0.000 2.0
# X - O - X - X 0
#
19 3.140 0.000 2.0
# X - X - X - X 0
#
20 5.090 0.000 2.0
# X - O - X - X 0
#
21 16.700 0.000 2.0
# X - X - X - X 0
#
22 1.050 0.000 3.0
# X - X - X - X 0
#
23 1.260 0.000 3.0
# X - X - X - X 0
#
24 1.300 0.000 3.0
# X - HTFE - X - X 0
#
25 2.530 0.000 3.0
# X - O5* - X - X 0
#
26 2.930 0.000 3.0
# X - X - X - X 0
#
27 3.190 0.000 3.0
# X - O - X - X 0
#
28 3.650 0.000 3.0
# X - OA - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for alpha anomer, 3-fold term)
29 3.770 0.000 3.0
# X - X - X - X 0
#
30 3.900 0.000 3.0
# X - CHn - X - X 0
# (sugar: C(n-1)-Cn-On-Hn with n=2,3,4,6, chi dihedrals, including glycosidic psi dihedral)
31 4.180 0.000 3.0
# X - HC - X - X 0
#
32 4.690 0.000 3.0
# X - AO - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for beta anomer, 3-fold term)
33 5.440 0.000 3.0
# X - HC - X - X 0
#
34 5.920 0.000 3.0
# X - X - X - X 0
#
35 7.690 0.000 3.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with syn C4,C5 like Gal, 3-fold term)
36 8.620 0.000 3.0
# X - N - X - X 0
#
37 9.500 0.000 3.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with anti C4,C5 like Glc, 3-fold term)
38 0.000 0.000 4.0
# X - X - X - X 0
#
39 1.000 180.000 6.0
# X - X - X - X 0
#
40 1.000 0.000 6.0
# X - X - X - X 0
#
41 3.770 0.000 6.0
# X - X - X - X 0
#
42 3.500 180.000 2.0
# X - X - X - X 0
#
43 2.800 0.000 3.0
# X - X - X - X 0
#
44 0.700 180.000 6.0
# X - X - X - X 0
#
45 0.400 0.000 6.0
# X - X - X - X 0
#
1 2.670 180.000 1.0
# X - CHn - X - X 0
# (sugar: C4-C5-C6-O6, omega dihedral, specific to residue with syn C4,C5 like Gal, 1-fold term)
2 3.410 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for beta anomer, 1-fold term)
3 6.660 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with syn C4,C5 like Gal, 1-fold term)
4 5.860 180.000 1.0
# X - N - X - X 0
#
5 9.350 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with anti C4,C5 like Glc, 1-fold term)
6 9.450 180.000 1.0
# X - OA - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for alpha anomer, 1-fold term)
7 2.790 0.000 1.0
# X - P - X - X 0
#
8 5.350 0.000 1.0
# X - O5* - X - X 0
#
9 1.530 180.000 2.0
# X - C1 - X - X 0
#
10 5.860 180.000 2.0
# X - X - X - X 0
#
11 7.110 180.000 2.0
# X - X - X - X 0
#
12 16.700 180.000 2.0
# X - X - X - X 0
#
13 24.000 180.000 2.0
# X - CHn - X - X 0
#
14 33.500 180.000 2.0
# X - X - X - X 0
#
15 41.800 180.000 2.0
# X - X - X - X 0
#
16 0.000 0.000 2.0
# X - X - X - X 0
#
17 0.418 0.000 2.0
# X - O - X - X 0
#
18 2.090 0.000 2.0
# X - O - X - X 0
#
19 3.140 0.000 2.0
# X - X - X - X 0
#
20 5.090 0.000 2.0
# X - O - X - X 0
#
21 16.700 0.000 2.0
# X - X - X - X 0
#
22 1.050 0.000 3.0
# X - X - X - X 0
#
23 1.260 0.000 3.0
# X - X - X - X 0
#
24 1.300 0.000 3.0
# X - HTFE - X - X 0
#
25 2.530 0.000 3.0
# X - O5* - X - X 0
#
26 2.930 0.000 3.0
# X - X - X - X 0
#
27 3.190 0.000 3.0
# X - O - X - X 0
#
28 3.650 0.000 3.0
# X - OA - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for alpha anomer, 3-fold term)
29 3.770 0.000 3.0
# X - X - X - X 0
#
30 3.900 0.000 3.0
# X - CHn - X - X 0
# (sugar: C(n-1)-Cn-On-Hn with n=2,3,4,6, chi dihedrals, including glycosidic psi dihedral)
31 4.180 0.000 3.0
# X - HC - X - X 0
#
32 4.690 0.000 3.0
# X - AO - X - X 0
# (sugar: O5-C1-O1-CX_next, glycosidic phi dihedral, for beta anomer, 3-fold term)
33 5.440 0.000 3.0
# X - HC - X - X 0
#
34 5.920 0.000 3.0
# X - X - X - X 0
#
35 7.690 0.000 3.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with syn C4,C5 like Gal, 3-fold term)
36 8.620 0.000 3.0
# X - N - X - X 0
#
37 9.500 0.000 3.0
# X - OA - X - X 0
# (sugar: O5-C5-C6-O6, omega-tilde dihedral, for residue with anti C4,C5 like Glc, 3-fold term)
38 0.000 0.000 4.0
# X - X - X - X 0
#
39 1.000 180.000 6.0
# X - X - X - X 0
#
40 1.000 0.000 6.0
# X - X - X - X 0
#
41 3.770 0.000 6.0
# X - X - X - X 0
#
42 3.500 180.000 2.0
# X - X - X - X 0
#
43 2.800 0.000 3.0
# X - X - X - X 0
#
44 0.700 180.000 6.0
# X - X - X - X 0
#
45 0.400 0.000 6.0
# X - X - X - X 0
#
END
SINGLEATOMLJPAIR
# NRATT 216
# TABLE CONTENT:
# IAC TYPE C6 C12(1) C12(2) C12(3)
# IAC TYPE C6 C12_1 C12_2 C12_3
1 O 0.0475600 0.0010000 0.0011300 0.0000000
# CS6 CS12
0.047560 0.000861
# LJPAIRS
1 1 2 1 2 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
2 OM 0.0475600 0.0008611 0.0018410 0.0030680
# CS6 CS12
0.047560 0.000861
# LJPAIRS
1 1 2 1 2 2 2 3 2 3 3 1 1 1 1 1 1 1 1 1
1 1 1 3 3 3 3 3 3 3 1 1 1 1 1 2 3 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 3
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
3 OA 0.0475600 0.0011000 0.0012270 0.0000000
# CS6 CS12
0.047560 0.001125
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
4 OE 0.0475600 0.0011000 0.0012270 0.0000000
# CS6 CS12
0.047560 0.001125
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
5 OW 0.0511600 0.0016230 0.0016230 0.0000000
# CS6 CS12
0.051160 0.001623
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
6 N 0.0493600 0.0015230 0.0019430 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
7 NT 0.0493600 0.0015230 0.0022500 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
8 NL 0.0493600 0.0015230 0.0030680 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
9 NR 0.0493600 0.0015230 0.0018410 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
10 NZ 0.0493600 0.0015230 0.0021480 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
11 NE 0.0493600 0.0015230 0.0019840 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
12 C 0.0483800 0.0022220 0.0000000 0.0000000
# CS6 CS12
0.048380 0.001837
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
13 CH0 0.0489600 0.0143300 0.0000000 0.0000000
# CS6 CS12
0.048380 0.001837
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
14 CH1 0.0779000 0.0098500 0.0000000 0.0000000
# CS6 CS12
0.053960 0.001933
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
15 CH2 0.0864200 0.0058280 0.0000000 0.0000000
# CS6 CS12
0.068730 0.002178
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
16 CH3 0.0980500 0.0051620 0.0000000 0.0000000
# CS6 CS12
0.082780 0.002456
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
17 CH4 0.1148000 0.0058620 0.0000000 0.0000000
# CS6 CS12
0.114800 0.005862
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
18 CH2r 0.0856400 0.0052970 0.0000000 0.0000000
# CS6 CS12
0.068730 0.002178
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
19 CR1 0.0742500 0.0038880 0.0000000 0.0000000
# CS6 CS12
0.074350 0.002886
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
20 HC 0.0092000 0.0001230 0.0000000 0.0000000
# CS6 CS12
0.009200 0.000123
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
21 H 0.0000000 0.0000000 0.0000000 0.0000000
# CS6 CS12
0.000000 0.000000
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
22 DUM 0.0000000 0.0000000 0.0000000 0.0000000
# CS6 CS12
0.000000 0.000000
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
23 S 0.0999200 0.0036160 0.0000000 0.0000000
# CS6 CS12
0.099920 0.003616
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
24 CU1+ 0.0204500 0.0000716 0.0002250 0.0000000
# CS6 CS12
0.020450 0.000072
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
25 CU2+ 0.0204500 0.0000716 0.0004091 0.0000000
# CS6 CS12
0.020450 0.000072
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
26 FE 0.0000000 0.0000000 0.0000000 0.0000000
# CS6 CS12
0.000000 0.000000
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
27 ZN2+ 0.0204500 0.0000972 0.0000972 0.0000000
# CS6 CS12
0.020450 0.000097
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
28 MG2+ 0.0080800 0.0000584 0.0000584 0.0000000
# CS6 CS12
0.008080 0.000058
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
29 CA2+ 0.0317000 0.0007057 0.0007057 0.0000000
# CS6 CS12
0.031700 0.000706
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
30 P,SI 0.1214000 0.0047110 0.0047110 0.0000000
# CS6 CS12
0.121400 0.004711
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
31 AR 0.0791500 0.0031380 0.0000000 0.0000000
# CS6 CS12
0.079150 0.003138
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
32 F 0.0343200 0.0008722 0.0012270 0.0000000
# CS6 CS12
0.034320 0.000872
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
33 CL 0.0936200 0.0039110 0.0000000 0.0000000
# CS6 CS12
0.093620 0.003911
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
34 BR 0.1663000 0.0080920 0.0000000 0.0000000
# CS6 CS12
0.166300 0.008092
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
35 CMet 0.0942100 0.0044000 0.0000000 0.0000000
# CS6 CS12
0.094210 0.004400
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
36 OMet 0.0475600 0.0015250 0.0015250 0.0000000
# CS6 CS12
0.047560 0.001525
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
37 NA+ 0.0088792 0.0002700 0.0002700 0.0000000
# CS6 CS12
0.008879 0.000270
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
38 CL- 0.1131800 0.0077760 0.0077760 0.0077760
# CS6 CS12
0.113180 0.007776
# LJPAIRS
1 1 2 1 2 2 2 3 2 3 3 1 1 1 1 1 1 1 1 1
1 1 1 3 3 3 3 3 3 3 1 1 1 1 1 2 3 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
39 CChl 0.0512920 0.0020160 0.0000000 0.0000000
# CS6 CS12
0.051292 0.002016
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
40 CLChl 0.0911410 0.0037101 0.0000000 0.0000000
# CS6 CS12
0.091141 0.003710
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
41 HChl 0.0061400 0.0000656 0.0000000 0.0000000
# CS6 CS12
0.006140 0.000066
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
42 SDmso 0.1027700 0.0046366 0.0000000 0.0000000
# CS6 CS12
0.102770 0.004637
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
43 CDmso 0.0980500 0.0051620 0.0000000 0.0000000
# CS6 CS12
0.098050 0.005162
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
44 ODmso 0.0476520 0.0008669 0.0011250 0.0000000
# CS6 CS12
0.047652 0.000867
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 2 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
45 CCl4 0.0512920 0.0027568 0.0000000 0.0000000
# CS6 CS12
0.051292 0.002757
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
46 CLCl4 0.0872010 0.0035732 0.0000000 0.0000000
# CS6 CS12
0.087201 0.003573
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
47 FTFE 0.0343200 0.0010000 0.0010000 0.0000000
# CS6 CS12
0.034320 0.001000
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
48 CTFE 0.0483800 0.0018370 0.0000000 0.0000000
# CS6 CS12
0.048380 0.001837
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
49 CHTFE 0.0842900 0.0050770 0.0000000 0.0000000
# CS6 CS12
0.084290 0.005077
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
50 OTFE 0.0475600 0.0012270 0.0012270 0.0000000
# CS6 CS12
0.047560 0.001227
# LJPAIRS
1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1
1 1 1 2 1 1 1 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
51 CUrea 0.0699060 0.0036864 0.0000000 0.0000000
# CS6 CS12
0.069906 0.003686
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
52 OUrea 0.0486200 0.0012609 0.0012609 0.0000000
# CS6 CS12
0.048620 0.001261
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 2 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
53 NUrea 0.0579030 0.0019877 0.0019877 0.0000000
# CS6 CS12
0.057903 0.001988
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
54 CH3p 0.0980500 0.0051620 0.0000000 0.0000000
# CS6 CS12
0.082780 0.002456
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
1 O 0.0475600 0.0010000 0.0011300 0.0000000
# CS6 CS12
0.047560 0.000861
# LJPAIRS
1 1 2 1 2 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
2 OM 0.0475600 0.0008611 0.0018410 0.0030680
# CS6 CS12
0.047560 0.000861
# LJPAIRS
1 1 2 1 2 2 2 3 2 3 3 1 1 1 1 1 1 1 1 1
1 1 1 3 3 3 3 3 3 3 1 1 1 1 1 2 3 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 3
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
3 OA 0.0475600 0.0011000 0.0012270 0.0000000
# CS6 CS12
0.047560 0.001125
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
4 OE 0.0475600 0.0011000 0.0012270 0.0000000
# CS6 CS12
0.047560 0.001125
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
5 OW 0.0511600 0.0016230 0.0016230 0.0000000
# CS6 CS12
0.051160 0.001623
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
6 N 0.0493600 0.0015230 0.0019430 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
7 NT 0.0493600 0.0015230 0.0022500 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
8 NL 0.0493600 0.0015230 0.0030680 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
9 NR 0.0493600 0.0015230 0.0018410 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
10 NZ 0.0493600 0.0015230 0.0021480 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
11 NE 0.0493600 0.0015230 0.0019840 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
12 C 0.0483800 0.0022220 0.0000000 0.0000000
# CS6 CS12
0.048380 0.001837
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
13 CH0 0.0489600 0.0143300 0.0000000 0.0000000
# CS6 CS12
0.048380 0.001837
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
14 CH1 0.0779000 0.0098500 0.0000000 0.0000000
# CS6 CS12
0.053960 0.001933
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
15 CH2 0.0864200 0.0058280 0.0000000 0.0000000
# CS6 CS12
0.068730 0.002178
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
16 CH3 0.0980500 0.0051620 0.0000000 0.0000000
# CS6 CS12
0.082780 0.002456
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
17 CH4 0.1148000 0.0058620 0.0000000 0.0000000
# CS6 CS12
0.114800 0.005862
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
18 CH2r 0.0856400 0.0052970 0.0000000 0.0000000
# CS6 CS12
0.068730 0.002178
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
19 CR1 0.0742500 0.0038880 0.0000000 0.0000000
# CS6 CS12
0.074350 0.002886
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
20 HC 0.0092000 0.0001230 0.0000000 0.0000000
# CS6 CS12
0.009200 0.000123
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
21 H 0.0000000 0.0000000 0.0000000 0.0000000
# CS6 CS12
0.000000 0.000000
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
22 DUM 0.0000000 0.0000000 0.0000000 0.0000000
# CS6 CS12
0.000000 0.000000
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
23 S 0.0999200 0.0036160 0.0000000 0.0000000
# CS6 CS12
0.099920 0.003616
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
24 CU1+ 0.0204500 0.0000716 0.0002250 0.0000000
# CS6 CS12
0.020450 0.000072
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
25 CU2+ 0.0204500 0.0000716 0.0004091 0.0000000
# CS6 CS12
0.020450 0.000072
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
26 FE 0.0000000 0.0000000 0.0000000 0.0000000
# CS6 CS12
0.000000 0.000000
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
27 ZN2+ 0.0204500 0.0000972 0.0000972 0.0000000
# CS6 CS12
0.020450 0.000097
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
28 MG2+ 0.0080800 0.0000584 0.0000584 0.0000000
# CS6 CS12
0.008080 0.000058
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
29 CA2+ 0.0317000 0.0007057 0.0007057 0.0000000
# CS6 CS12
0.031700 0.000706
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
30 P,SI 0.1214000 0.0047110 0.0047110 0.0000000
# CS6 CS12
0.121400 0.004711
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
31 AR 0.0791500 0.0031380 0.0000000 0.0000000
# CS6 CS12
0.079150 0.003138
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
32 F 0.0343200 0.0008722 0.0012270 0.0000000
# CS6 CS12
0.034320 0.000872
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
33 CL 0.0936200 0.0039110 0.0000000 0.0000000
# CS6 CS12
0.093620 0.003911
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
34 BR 0.1663000 0.0080920 0.0000000 0.0000000
# CS6 CS12
0.166300 0.008092
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
35 CMet 0.0942100 0.0044000 0.0000000 0.0000000
# CS6 CS12
0.094210 0.004400
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
36 OMet 0.0475600 0.0015250 0.0015250 0.0000000
# CS6 CS12
0.047560 0.001525
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
37 NA+ 0.0088792 0.0002700 0.0002700 0.0000000
# CS6 CS12
0.008879 0.000270
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
38 CL- 0.1131800 0.0077760 0.0077760 0.0077760
# CS6 CS12
0.113180 0.007776
# LJPAIRS
1 1 2 1 2 2 2 3 2 3 3 1 1 1 1 1 1 1 1 1
1 1 1 3 3 3 3 3 3 3 1 1 1 1 1 2 3 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
39 CChl 0.0512920 0.0020160 0.0000000 0.0000000
# CS6 CS12
0.051292 0.002016
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
40 CLChl 0.0911410 0.0037101 0.0000000 0.0000000
# CS6 CS12
0.091141 0.003710
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
41 HChl 0.0061400 0.0000656 0.0000000 0.0000000
# CS6 CS12
0.006140 0.000066
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
42 SDmso 0.1027700 0.0046366 0.0000000 0.0000000
# CS6 CS12
0.102770 0.004637
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
43 CDmso 0.0980500 0.0051620 0.0000000 0.0000000
# CS6 CS12
0.098050 0.005162
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
44 ODmso 0.0476520 0.0008669 0.0011250 0.0000000
# CS6 CS12
0.047652 0.000867
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 2 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
45 CCl4 0.0512920 0.0027568 0.0000000 0.0000000
# CS6 CS12
0.051292 0.002757
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
46 CLCl4 0.0872010 0.0035732 0.0000000 0.0000000
# CS6 CS12
0.087201 0.003573
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
47 FTFE 0.0343200 0.0010000 0.0010000 0.0000000
# CS6 CS12
0.034320 0.001000
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
48 CTFE 0.0483800 0.0018370 0.0000000 0.0000000
# CS6 CS12
0.048380 0.001837
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
49 CHTFE 0.0842900 0.0050770 0.0000000 0.0000000
# CS6 CS12
0.084290 0.005077
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
50 OTFE 0.0475600 0.0012270 0.0012270 0.0000000
# CS6 CS12
0.047560 0.001227
# LJPAIRS
1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1
1 1 1 2 1 1 1 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
51 CUrea 0.0699060 0.0036864 0.0000000 0.0000000
# CS6 CS12
0.069906 0.003686
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
52 OUrea 0.0486200 0.0012609 0.0012609 0.0000000
# CS6 CS12
0.048620 0.001261
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 2 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
53 NUrea 0.0579030 0.0019877 0.0019877 0.0000000
# CS6 CS12
0.057903 0.001988
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
54 CH3p 0.0980500 0.0051620 0.0000000 0.0000000
# CS6 CS12
0.082780 0.002456
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
1 O 0.0475600 0.0010000 0.0011300 0.0000000
# CS6 CS12
0.047560 0.000861
# LJPAIRS
1 1 2 1 2 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
2 OM 0.0475600 0.0008611 0.0018410 0.0030680
# CS6 CS12
0.047560 0.000861
# LJPAIRS
1 1 2 1 2 2 2 3 2 3 3 1 1 1 1 1 1 1 1 1
1 1 1 3 3 3 3 3 3 3 1 1 1 1 1 2 3 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 3
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
3 OA 0.0475600 0.0011000 0.0012270 0.0000000
# CS6 CS12
0.047560 0.001125
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
4 OE 0.0475600 0.0011000 0.0012270 0.0000000
# CS6 CS12
0.047560 0.001125
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
5 OW 0.0511600 0.0016230 0.0016230 0.0000000
# CS6 CS12
0.051160 0.001623
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
6 N 0.0493600 0.0015230 0.0019430 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
7 NT 0.0493600 0.0015230 0.0022500 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
8 NL 0.0493600 0.0015230 0.0030680 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
9 NR 0.0493600 0.0015230 0.0018410 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
10 NZ 0.0493600 0.0015230 0.0021480 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
11 NE 0.0493600 0.0015230 0.0019840 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
12 C 0.0483800 0.0022220 0.0000000 0.0000000
# CS6 CS12
0.048380 0.001837
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
13 CH0 0.0489600 0.0143300 0.0000000 0.0000000
# CS6 CS12
0.048380 0.001837
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
14 CH1 0.0779000 0.0098500 0.0000000 0.0000000
# CS6 CS12
0.053960 0.001933
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
15 CH2 0.0864200 0.0058280 0.0000000 0.0000000
# CS6 CS12
0.068730 0.002178
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
16 CH3 0.0980500 0.0051620 0.0000000 0.0000000
# CS6 CS12
0.082780 0.002456
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
17 CH4 0.1148000 0.0058620 0.0000000 0.0000000
# CS6 CS12
0.114800 0.005862
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
18 CH2r 0.0856400 0.0052970 0.0000000 0.0000000
# CS6 CS12
0.068730 0.002178
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
19 CR1 0.0742500 0.0038880 0.0000000 0.0000000
# CS6 CS12
0.074350 0.002886
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
20 HC 0.0092000 0.0001230 0.0000000 0.0000000
# CS6 CS12
0.009200 0.000123
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
21 H 0.0000000 0.0000000 0.0000000 0.0000000
# CS6 CS12
0.000000 0.000000
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
22 DUM 0.0000000 0.0000000 0.0000000 0.0000000
# CS6 CS12
0.000000 0.000000
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
23 S 0.0999200 0.0036160 0.0000000 0.0000000
# CS6 CS12
0.099920 0.003616
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
24 CU1+ 0.0204500 0.0000716 0.0002250 0.0000000
# CS6 CS12
0.020450 0.000072
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
25 CU2+ 0.0204500 0.0000716 0.0004091 0.0000000
# CS6 CS12
0.020450 0.000072
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
26 FE 0.0000000 0.0000000 0.0000000 0.0000000
# CS6 CS12
0.000000 0.000000
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
27 ZN2+ 0.0204500 0.0000972 0.0000972 0.0000000
# CS6 CS12
0.020450 0.000097
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
28 MG2+ 0.0080800 0.0000584 0.0000584 0.0000000
# CS6 CS12
0.008080 0.000058
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
29 CA2+ 0.0317000 0.0007057 0.0007057 0.0000000
# CS6 CS12
0.031700 0.000706
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
30 P,SI 0.1214000 0.0047110 0.0047110 0.0000000
# CS6 CS12
0.121400 0.004711
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
31 AR 0.0791500 0.0031380 0.0000000 0.0000000
# CS6 CS12
0.079150 0.003138
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
32 F 0.0343200 0.0008722 0.0012270 0.0000000
# CS6 CS12
0.034320 0.000872
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
33 CL 0.0936200 0.0039110 0.0000000 0.0000000
# CS6 CS12
0.093620 0.003911
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
34 BR 0.1663000 0.0080920 0.0000000 0.0000000
# CS6 CS12
0.166300 0.008092
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
35 CMet 0.0942100 0.0044000 0.0000000 0.0000000
# CS6 CS12
0.094210 0.004400
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
36 OMet 0.0475600 0.0015250 0.0015250 0.0000000
# CS6 CS12
0.047560 0.001525
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
37 NA+ 0.0088792 0.0002700 0.0002700 0.0000000
# CS6 CS12
0.008879 0.000270
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
38 CL- 0.1131800 0.0077760 0.0077760 0.0077760
# CS6 CS12
0.113180 0.007776
# LJPAIRS
1 1 2 1 2 2 2 3 2 3 3 1 1 1 1 1 1 1 1 1
1 1 1 3 3 3 3 3 3 3 1 1 1 1 1 2 3 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
39 CChl 0.0512920 0.0020160 0.0000000 0.0000000
# CS6 CS12
0.051292 0.002016
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
40 CLChl 0.0911410 0.0037101 0.0000000 0.0000000
# CS6 CS12
0.091141 0.003710
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
41 HChl 0.0061400 0.0000656 0.0000000 0.0000000
# CS6 CS12
0.006140 0.000066
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
42 SDmso 0.1027700 0.0046366 0.0000000 0.0000000
# CS6 CS12
0.102770 0.004637
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
43 CDmso 0.0980500 0.0051620 0.0000000 0.0000000
# CS6 CS12
0.098050 0.005162
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
44 ODmso 0.0476520 0.0008669 0.0011250 0.0000000
# CS6 CS12
0.047652 0.000867
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 2 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
45 CCl4 0.0512920 0.0027568 0.0000000 0.0000000
# CS6 CS12
0.051292 0.002757
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
46 CLCl4 0.0872010 0.0035732 0.0000000 0.0000000
# CS6 CS12
0.087201 0.003573
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
47 FTFE 0.0343200 0.0010000 0.0010000 0.0000000
# CS6 CS12
0.034320 0.001000
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
48 CTFE 0.0483800 0.0018370 0.0000000 0.0000000
# CS6 CS12
0.048380 0.001837
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
49 CHTFE 0.0842900 0.0050770 0.0000000 0.0000000
# CS6 CS12
0.084290 0.005077
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
50 OTFE 0.0475600 0.0012270 0.0012270 0.0000000
# CS6 CS12
0.047560 0.001227
# LJPAIRS
1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1
1 1 1 2 1 1 1 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
51 CUrea 0.0699060 0.0036864 0.0000000 0.0000000
# CS6 CS12
0.069906 0.003686
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
52 OUrea 0.0486200 0.0012609 0.0012609 0.0000000
# CS6 CS12
0.048620 0.001261
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 2 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
53 NUrea 0.0579030 0.0019877 0.0019877 0.0000000
# CS6 CS12
0.057903 0.001988
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
54 CH3p 0.0980500 0.0051620 0.0000000 0.0000000
# CS6 CS12
0.082780 0.002456
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
1 O 0.0475600 0.0010000 0.0011300 0.0000000
# CS6 CS12
0.047560 0.000861
# LJPAIRS
1 1 2 1 2 1 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
2 OM 0.0475600 0.0008611 0.0018410 0.0030680
# CS6 CS12
0.047560 0.000861
# LJPAIRS
1 1 2 1 2 2 2 3 2 3 3 1 1 1 1 1 1 1 1 1
1 1 1 3 3 3 3 3 3 3 1 1 1 1 1 2 3 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 3
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
3 OA 0.0475600 0.0011000 0.0012270 0.0000000
# CS6 CS12
0.047560 0.001125
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
4 OE 0.0475600 0.0011000 0.0012270 0.0000000
# CS6 CS12
0.047560 0.001125
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
5 OW 0.0511600 0.0016230 0.0016230 0.0000000
# CS6 CS12
0.051160 0.001623
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
6 N 0.0493600 0.0015230 0.0019430 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
7 NT 0.0493600 0.0015230 0.0022500 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
8 NL 0.0493600 0.0015230 0.0030680 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
9 NR 0.0493600 0.0015230 0.0018410 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
10 NZ 0.0493600 0.0015230 0.0021480 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
11 NE 0.0493600 0.0015230 0.0019840 0.0000000
# CS6 CS12
0.049360 0.001301
# LJPAIRS
2 2 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
12 C 0.0483800 0.0022220 0.0000000 0.0000000
# CS6 CS12
0.048380 0.001837
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
13 CH0 0.0489600 0.0143300 0.0000000 0.0000000
# CS6 CS12
0.048380 0.001837
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
14 CH1 0.0779000 0.0098500 0.0000000 0.0000000
# CS6 CS12
0.053960 0.001933
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
15 CH2 0.0864200 0.0058280 0.0000000 0.0000000
# CS6 CS12
0.068730 0.002178
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
16 CH3 0.0980500 0.0051620 0.0000000 0.0000000
# CS6 CS12
0.082780 0.002456
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
17 CH4 0.1148000 0.0058620 0.0000000 0.0000000
# CS6 CS12
0.114800 0.005862
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
18 CH2r 0.0856400 0.0052970 0.0000000 0.0000000
# CS6 CS12
0.068730 0.002178
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
19 CR1 0.0742500 0.0038880 0.0000000 0.0000000
# CS6 CS12
0.074350 0.002886
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
20 HC 0.0092000 0.0001230 0.0000000 0.0000000
# CS6 CS12
0.009200 0.000123
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
21 H 0.0000000 0.0000000 0.0000000 0.0000000
# CS6 CS12
0.000000 0.000000
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
22 DUM 0.0000000 0.0000000 0.0000000 0.0000000
# CS6 CS12
0.000000 0.000000
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
23 S 0.0999200 0.0036160 0.0000000 0.0000000
# CS6 CS12
0.099920 0.003616
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
24 CU1+ 0.0204500 0.0000716 0.0002250 0.0000000
# CS6 CS12
0.020450 0.000072
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
25 CU2+ 0.0204500 0.0000716 0.0004091 0.0000000
# CS6 CS12
0.020450 0.000072
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
26 FE 0.0000000 0.0000000 0.0000000 0.0000000
# CS6 CS12
0.000000 0.000000
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
27 ZN2+ 0.0204500 0.0000972 0.0000972 0.0000000
# CS6 CS12
0.020450 0.000097
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
28 MG2+ 0.0080800 0.0000584 0.0000584 0.0000000
# CS6 CS12
0.008080 0.000058
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
29 CA2+ 0.0317000 0.0007057 0.0007057 0.0000000
# CS6 CS12
0.031700 0.000706
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
30 P,SI 0.1214000 0.0047110 0.0047110 0.0000000
# CS6 CS12
0.121400 0.004711
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
31 AR 0.0791500 0.0031380 0.0000000 0.0000000
# CS6 CS12
0.079150 0.003138
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
32 F 0.0343200 0.0008722 0.0012270 0.0000000
# CS6 CS12
0.034320 0.000872
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
33 CL 0.0936200 0.0039110 0.0000000 0.0000000
# CS6 CS12
0.093620 0.003911
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
34 BR 0.1663000 0.0080920 0.0000000 0.0000000
# CS6 CS12
0.166300 0.008092
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
35 CMet 0.0942100 0.0044000 0.0000000 0.0000000
# CS6 CS12
0.094210 0.004400
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
36 OMet 0.0475600 0.0015250 0.0015250 0.0000000
# CS6 CS12
0.047560 0.001525
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 2 2 2 1 2 2 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
37 NA+ 0.0088792 0.0002700 0.0002700 0.0000000
# CS6 CS12
0.008879 0.000270
# LJPAIRS
2 2 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 1 1 2 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
38 CL- 0.1131800 0.0077760 0.0077760 0.0077760
# CS6 CS12
0.113180 0.007776
# LJPAIRS
1 1 2 1 2 2 2 3 2 3 3 1 1 1 1 1 1 1 1 1
1 1 1 3 3 3 3 3 3 3 1 1 1 1 1 2 3 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
39 CChl 0.0512920 0.0020160 0.0000000 0.0000000
# CS6 CS12
0.051292 0.002016
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
40 CLChl 0.0911410 0.0037101 0.0000000 0.0000000
# CS6 CS12
0.091141 0.003710
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
41 HChl 0.0061400 0.0000656 0.0000000 0.0000000
# CS6 CS12
0.006140 0.000066
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
42 SDmso 0.1027700 0.0046366 0.0000000 0.0000000
# CS6 CS12
0.102770 0.004637
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
43 CDmso 0.0980500 0.0051620 0.0000000 0.0000000
# CS6 CS12
0.098050 0.005162
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
44 ODmso 0.0476520 0.0008669 0.0011250 0.0000000
# CS6 CS12
0.047652 0.000867
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 2 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
45 CCl4 0.0512920 0.0027568 0.0000000 0.0000000
# CS6 CS12
0.051292 0.002757
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
46 CLCl4 0.0872010 0.0035732 0.0000000 0.0000000
# CS6 CS12
0.087201 0.003573
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
47 FTFE 0.0343200 0.0010000 0.0010000 0.0000000
# CS6 CS12
0.034320 0.001000
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
48 CTFE 0.0483800 0.0018370 0.0000000 0.0000000
# CS6 CS12
0.048380 0.001837
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
49 CHTFE 0.0842900 0.0050770 0.0000000 0.0000000
# CS6 CS12
0.084290 0.005077
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
50 OTFE 0.0475600 0.0012270 0.0012270 0.0000000
# CS6 CS12
0.047560 0.001227
# LJPAIRS
1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1
1 1 1 2 1 1 1 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
51 CUrea 0.0699060 0.0036864 0.0000000 0.0000000
# CS6 CS12
0.069906 0.003686
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
52 OUrea 0.0486200 0.0012609 0.0012609 0.0000000
# CS6 CS12
0.048620 0.001261
# LJPAIRS
1 1 2 1 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 2 2 2 2 2 2 2 1 1 1 1 1 2 2 1 1 1
1 1 1 1 1 1 1 1 1 2 1 1 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
53 NUrea 0.0579030 0.0019877 0.0019877 0.0000000
# CS6 CS12
0.057903 0.001988
# LJPAIRS
2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1
1 1 1 2 1 1 2 1 1 2 1 2 2 1
#---
# IAC TYPE C6 C12_1 C12_2 C12_3
54 CH3p 0.0980500 0.0051620 0.0000000 0.0000000
# CS6 CS12
0.082780 0.002456
# LJPAIRS
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1
#---
END
MIXEDATOMLJPAIR
# NRMTT
12
# TABLE CONTENT:
# IACI IACJ C6 C12_1 C12_2 C12_3
39 39 0.0046754 0.0000075 0.0046754 0.0000075
39 39 0.0003622 0.0000002 0.0003622 0.0000002
40 40 0.0006493 0.0000003 0.0006493 0.0000003
39 39 0.0046754 0.0000075 0.0046754 0.0000075
39 39 0.0003622 0.0000002 0.0003622 0.0000002
40 40 0.0006493 0.0000003 0.0006493 0.0000003
39 39 0.0046754 0.0000075 0.0046754 0.0000075
39 39 0.0003622 0.0000002 0.0003622 0.0000002
40 40 0.0006493 0.0000003 0.0006493 0.0000003
39 39 0.0046754 0.0000075 0.0046754 0.0000075
39 39 0.0003622 0.0000002 0.0003622 0.0000002
40 40 0.0006493 0.0000003 0.0006493 0.0000003
END
SPECATOMLJPAIR
# ???
END
disres - distance restraint file¶
[14]:
from pygromos.files.topology import disres
from pygromos.tests import in_testfiles
disres_file_path = in_testfiles.in_test_file_path+"/top/disres5.disres"
disres_file = disres.Disres(disres_file_path)
disres_file
[14]:
TITLE
generated disres file for BRD4 with PYMOL wizard
>>> Generated with python lib function_libs utilities. (riniker group)
>>> line_seperator: ' \n' field_seperator: ' \t '
>>> Generated with PyGromosTools (riniker group) <<<
END
DISTANCERESSPEC
# KDISH KDISC
0.1 0.153
# i1 j1 k1 l1 type1 i2 j2 k2 l2 type2 r0 w0 rah
15 0 0 0 0 55 0 0 0 0 0.00300 1.00000 1
9 0 0 0 0 49 0 0 0 0 0.00100 1.00000 1
24 0 0 0 0 64 0 0 0 0 0.00400 1.00000 1
26 0 0 0 0 66 0 0 0 0 0.00600 1.00000 1
1 0 0 0 0 41 0 0 0 0 0.00300 1.00000 1
29 0 0 0 0 69 0 0 0 0 0.00600 1.00000 1
55 0 0 0 0 95 0 0 0 0 0.00100 1.00000 1
49 0 0 0 0 89 0 0 0 0 0.00000 1.00000 1
64 0 0 0 0 104 0 0 0 0 0.00500 1.00000 1
66 0 0 0 0 106 0 0 0 0 0.00200 1.00000 1
41 0 0 0 0 81 0 0 0 0 0.00200 1.00000 1
69 0 0 0 0 109 0 0 0 0 0.00500 1.00000 1
95 0 0 0 0 136 0 0 0 0 0.00100 1.00000 1
89 0 0 0 0 130 0 0 0 0 0.00100 1.00000 1
104 0 0 0 0 145 0 0 0 0 0.00900 1.00000 1
106 0 0 0 0 147 0 0 0 0 0.00700 1.00000 1
81 0 0 0 0 122 0 0 0 0 0.00100 1.00000 1
109 0 0 0 0 150 0 0 0 0 0.00900 1.00000 1
136 0 0 0 0 176 0 0 0 0 0.04300 1.00000 1
130 0 0 0 0 170 0 0 0 0 0.02500 1.00000 1
145 0 0 0 0 185 0 0 0 0 0.01000 1.00000 1
122 0 0 0 0 162 0 0 0 0 0.05200 1.00000 1
150 0 0 0 0 190 0 0 0 0 0.00900 1.00000 1
122 0 0 0 0 162 0 0 0 0 0.05200 1.00000 1
37 0 0 0 0 72 0 0 0 0 0.00700 1.00000 1
72 0 0 0 0 118 0 0 0 0 0.00800 1.00000 1
118 0 0 0 0 158 0 0 0 0 0.01300 1.00000 1
158 0 0 0 0 200 0 0 0 0 0.01200 1.00000 1
200 0 0 0 0 37 0 0 0 0 0.01500 1.00000 1
32 0 0 0 0 77 0 0 0 0 0.00800 1.00000 1
77 0 0 0 0 112 0 0 0 0 0.00700 1.00000 1
112 0 0 0 0 153 0 0 0 0 0.00700 1.00000 1
153 0 0 0 0 193 0 0 0 0 0.02300 1.00000 1
193 0 0 0 0 32 0 0 0 0 0.01500 1.00000 1
END
[15]:
print("\t".join(disres_file.DISTANCERESSPEC.RESTRAINTHEADER))
print(disres_file.DISTANCERESSPEC.RESTRAINTS[0])
i1 j1 k1 l1 type1 i2 j2 k2 l2 type2 r0 w0 rah
15 0 0 0 0 55 0 0 0 0 0.00300 1.00000 1
PTP - Pertubations for free energy calculations¶
Here I try to give a few example on what s possible with the ptp obj in pygromos.
[16]:
from pygromos.files.topology.ptp import Pertubation_topology as PTP
from pygromos.files.blocks.pertubation_blocks import MPERTATOM, atom_eds_pertubation_state, pertubation_eds_state
defining some state types for later use :)¶
[17]:
dummy_type = pertubation_eds_state(IAC=22, CHARGE=0.0)
my_type = pertubation_eds_state(IAC=99, CHARGE=-1.0)
Read in ptp file¶
[18]:
#Read in ptp file:
from pygromos.tests import in_testfiles
path= in_testfiles.in_test_file_path+"/ptp/eds_short.ptp"
ptp = PTP(path)
print(ptp)
TITLE
prep_eds: EDS perturbation topology using:
/home/bschroed/code/scripts/test/testfile/ptp/ligand_1.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_2.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_3.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_4.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_5.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_6.top
>>> Generated with PyGromosTools (riniker group) <<<
END
MPERTATOM
# NJLA NPTB
10 6
# state_identifiers
state0 state1 state2 state3 state4 state5
# NR NAME IAC1 CHARGE1 IAC2 CHARGE2 IAC3 CHARGE3 IAC4 CHARGE4 IAC5 CHARGE5 IAC6 CHARGE6 ALPHLJ ALPHCRF
5 O15 4 -0.36000 22 0.00000 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
6 C13 12 0.45000 22 0.00000 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
7 O14 1 -0.45000 22 0.00000 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
8 C12 15 0.00000 22 0.00000 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
9 C10 14 0.23500 22 0.00000 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
10 N9 9 -0.41000 22 0.00000 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
END
delete full state¶
[19]:
ptp.MPERTATOM.delete_state(stateIDs=[1,3])
print(ptp)
TITLE
prep_eds: EDS perturbation topology using:
/home/bschroed/code/scripts/test/testfile/ptp/ligand_1.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_2.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_3.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_4.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_5.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_6.top
>>> Generated with PyGromosTools (riniker group) <<<
END
MPERTATOM
# NJLA NPTB
10 4
# state_identifiers
state1 state2 state4 state5
# NR NAME IAC2 CHARGE2 IAC4 CHARGE4 IAC5 CHARGE5 IAC6 CHARGE6 ALPHLJ ALPHCRF
5 O15 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
6 C13 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
7 O14 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
8 C12 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
9 C10 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
10 N9 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
END
delete specific atoms¶
[20]:
ptp.MPERTATOM.delete_atom(atomNR=[1,2,7,8,9])
print(ptp)
TITLE
prep_eds: EDS perturbation topology using:
/home/bschroed/code/scripts/test/testfile/ptp/ligand_1.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_2.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_3.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_4.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_5.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_6.top
>>> Generated with PyGromosTools (riniker group) <<<
END
MPERTATOM
# NJLA NPTB
5 4
# state_identifiers
state1 state2 state4 state5
# NR NAME IAC2 CHARGE2 IAC4 CHARGE4 IAC5 CHARGE5 IAC6 CHARGE6 ALPHLJ ALPHCRF
5 O15 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
6 C13 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
10 N9 22 0.00000 22 0.00000 22 0.00000 22 0.00000 1.00000 1.00000
END
Add atom or state or overwrite atominformation (except atom.NR)¶
[21]:
numStates=1
new_atoms_state = [atom_eds_pertubation_state(NR=x, NAME="H", STATES={7: my_type}) for x in range(1, 4+1)]
ptp.add_block(block=MPERTATOM(NJLA=len(new_atoms_state), NPTB=numStates, STATEATOMS=new_atoms_state))
print(ptp)
TITLE
prep_eds: EDS perturbation topology using:
/home/bschroed/code/scripts/test/testfile/ptp/ligand_1.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_2.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_3.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_4.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_5.top
/home/bschroed/code/scripts/test/testfile/ptp/ligand_6.top
>>> Generated with PyGromosTools (riniker group) <<<
END
MPERTATOM
# NJLA NPTB
4 1
# state_identifiers
# NR NAME CHARGE0 IAC0 ALPHLJ ALPHCRF
1 H 99 -1.00000 1.00000 1.00000
2 H 99 -1.00000 1.00000 1.00000
3 H 99 -1.00000 1.00000 1.00000
4 H 99 -1.00000 1.00000 1.00000
END