schrodinger.application.desmond.constants module¶
-
class
schrodinger.application.desmond.constants.Constants¶ Bases:
object
-
class
schrodinger.application.desmond.constants.CT_TYPES¶ Bases:
schrodinger.application.desmond.constants.Constants-
SOLUTE= 'solute'¶
-
SOLVENT= 'solvent'¶
-
MEMBRANE= 'membrane'¶
-
ION= 'ion'¶
-
-
class
schrodinger.application.desmond.constants.FEP_TYPES¶ Bases:
schrodinger.application.desmond.constants.Constants-
PRM_STABILITY= 'prm_stability'¶
-
PROTEIN_SELECTIVITY= 'protein_selectivity'¶
-
COVALENT_LIGAND= 'covalent_ligand'¶
-
SMALL_MOLECULE= 'small_molecule'¶
-
METALLOPROTEIN= 'metalloprotein'¶
-
LIGAND_SELECTIVITY= 'ligand_selectivity'¶
-
-
class
schrodinger.application.desmond.constants.EXISTING_RESTRAINT¶ Bases:
schrodinger.application.desmond.constants.Constants-
RETAIN= 'retain'¶
-
IGNORE= 'ignore'¶
-
-
class
schrodinger.application.desmond.constants.REST_PROPERTIES¶ Bases:
schrodinger.application.desmond.constants.Constants-
SOLVENT_HOTREGION= 'i_rest_solvent_hotregion'¶
-
COMPLEX_HOTREGION= 'i_rest_complex_hotregion'¶
-
-
class
schrodinger.application.desmond.constants.ATOM_DOMAIN¶ Bases:
schrodinger.application.desmond.constants.Constants-
SOLUTE= 1¶
-
SOLVENT= 2¶
-
ION= 3¶
-
MEMBRANE= 4¶
-
CRYSTAL_WATER= 5¶
-
ALCHEM_A= 7¶
-
ALCHEM_B= 8¶
-
GHOST= 9¶
-
-
schrodinger.application.desmond.constants.opls_forcefield_names()¶
-
class
schrodinger.application.desmond.constants.WATER_MODELS¶ Bases:
schrodinger.application.desmond.constants.Constants-
SPC= 'SPC'¶
-
SPCE= 'SPCE'¶
-
TIP3P= 'TIP3P'¶
-
TIP3P_CHARMM= 'TIP3P_CHARMM'¶
-
TIP4P= 'TIP4P'¶
-
TIP4PEW= 'TIP4PEW'¶
-
TIP4P2005= 'TIP4P2005'¶
-
TIP5P= 'TIP5P'¶
-
-
class
schrodinger.application.desmond.constants.CUSTOM_CHARGE_MODE¶ Bases:
schrodinger.application.desmond.constants.Constants-
KEEP= 'keep'¶
-
CLEAR= 'clear'¶
-
ASSIGN= 'assign'¶
-