openawsem.OpenMMAWSEMSystem#

class openawsem.OpenMMAWSEMSystem(pdb_filename, chains='A', xml_filename=PosixPath('openawsem/topology/awsem.xml'), k_awsem=1.0, seqFromPdb=None, includeLigands=False, periodic_box=None, fixed_residue_indices=[])[source]#

__init__(pdb_filename, chains='A', xml_filename=PosixPath('openawsem/topology/awsem.xml'), k_awsem=1.0, seqFromPdb=None, includeLigands=False, periodic_box=None, fixed_residue_indices=[])[source]#

Methods

`__init__`(pdb_filename[, chains, ...])
`addForce`(force)
`addForces`(forces)
`addForcesWithDefaultForceGroup`(forces)
`corrected_resid`([gap])	Return per-atom residue IDs with a guaranteed gap between chains.