pygromos.files.trajectory.tre_field_libs package¶
Submodules¶
pygromos.files.trajectory.tre_field_libs.ene_fields module¶
- class pygromos.files.trajectory.tre_field_libs.ene_fields.gromos_2015_tre_block_names_table[source]¶
Bases:
pygromos.files.trajectory.tre_field_libs.ene_fields.gromos_tre_block_names_table- eds_subblock_names = None¶
- eds_subblock_names_singleState: List[str] = ['total', 'nonbonded', 'special']¶
- lam_subblock_names = None¶
- lam_subblock_names_singleLam: List[str] = ['A_e_lj', 'B_e_lj', 'A_e_crf', 'B_e_crf', 'AB_kinetic', 'AB_bond', 'AB_angle', 'AB_improper', 'AB_disres', 'AB_dihres', 'AB_disfld']¶
- totals_subblock_names: List[str] = ['totene', 'totkin', 'totpot', 'totcov', 'totbond', 'totangle', 'totimproper', 'totdihedral', 'totcrossdihedral', 'totnonbonded', 'totlj', 'totcrf', 'totls', 'totlspair', 'totlsreal', 'totlsk', 'totlsa', 'totlsself', 'totlssurf', 'totpolself', 'totspecial', 'totsasa', 'totsasavol', 'totconstraint', 'totdisres', 'totdisfieldres', 'totdihres', 'totposres', 'totjval', 'totxray', 'totle', 'totorder', 'totsymm', 'eds_vr,entropy', 'totqm', 'totbsleus', 'totrdc', 'wip1']¶
- class pygromos.files.trajectory.tre_field_libs.ene_fields.gromos_2020_tre_block_names_table[source]¶
Bases:
pygromos.files.trajectory.tre_field_libs.ene_fields.gromos_tre_block_names_table- eds_subblock_names = None¶
- eds_subblock_names_singleState: List[str] = ['total', 'nonbonded', 'special', 'offset']¶
- lam_subblock_names = None¶
- lam_subblock_names_singleLam: List[str] = ['A_e_lj', 'B_e_lj', 'A_e_crf', 'B_e_crf', 'AB_kinetic', 'AB_bond', 'AB_angle', 'AB_improper', 'AB_disres', 'AB_dihres', 'AB_disfld']¶
- totals_subblock_names: List[str] = ['totene', 'totkin', 'totpot', 'totcov', 'totbond', 'totangle', 'totimproper', 'totdihedral', 'totcrossdihedral', 'totnonbonded', 'totlj', 'totcrf', 'totls', 'totlspair', 'totlsreal', 'totlsk', 'totlsa', 'totlsself', 'totlssurf', 'totpolself', 'totspecial', 'totsasa', 'totsasavol', 'totconstraint', 'totdisres', 'totdisfieldres', 'totdihres', 'totposres', 'totjval', 'totxray', 'totle', 'totorder', 'totsymm', 'eds_vr,entropy', 'totqm', 'totbsleus', 'totrdc', 'wip1', 'wip2', 'wip3', 'wip4', 'wip5', 'wip6', 'wip7']¶
- class pygromos.files.trajectory.tre_field_libs.ene_fields.gromos_2021_tre_block_names_table[source]¶
Bases:
pygromos.files.trajectory.tre_field_libs.ene_fields.gromos_tre_block_names_table- eds_subblock_names = None¶
- eds_subblock_names_singleState: List[str] = ['total', 'nonbonded', 'special', 'offset']¶
- lam_subblock_names = None¶
- lam_subblock_names_singleLam: List[str] = ['A_e_lj', 'B_e_lj', 'A_e_crf', 'B_e_crf', 'AB_kinetic', 'AB_bond', 'AB_angle', 'AB_improper', 'AB_disres', 'AB_dihres', 'AB_disfld']¶
- totals_subblock_names: List[str] = ['totene', 'totkin', 'totpot', 'totcov', 'totbond', 'totangle', 'totimproper', 'totdihedral', 'totcrossdihedral', 'totnonbonded', 'totlj', 'totcrf', 'totls', 'totlspair', 'totlsreal', 'totlsk', 'totlsa', 'totlsself', 'totlssurf', 'totpolself', 'totspecial', 'totsasa', 'totsasavol', 'totconstraint', 'totdisres', 'totdisfieldres', 'totdihres', 'totposres', 'totjval', 'totxray', 'totle', 'totorder', 'totsymm', 'eds_vmix', 'eds_vr', 'eds_emax', 'eds_emin', 'eds_globmin', 'eds_globminfluc', 'entropy', 'totqm', 'totbsleus', 'totrdc', 'totangres', 'wip1', 'wip2', 'wip3', 'wip4', 'wip5', 'wip6']¶