schrodinger.application.desmond.starter.generator.fep_plus module

FEP+ generator Version 0.1

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.desmond.starter.generator.fep_plus.check_compatible_forcefield(obj)

Check if a given opls_dir and a given forcefield name are compatible.

Parameters:obj – any object having “forcefield” and “OPLSDIR” attributes.

schrodinger.application.desmond.starter.generator.fep_plus.parse_checkpoint_file(cpt_fname)

schrodinger.application.desmond.starter.generator.fep_plus.find_stage(stages, *stage_name)

schrodinger.application.desmond.starter.generator.fep_plus.find_stage_number(stages, stage_name)

schrodinger.application.desmond.starter.generator.fep_plus.is_covalent(filename)

Determine if the given file is for covalent FEP. The file is either a .mae or a .fmp file, but for covalent FEP, it has to be the latter (a .mae file will cause this function to return False directly), and this function will check the fep_type graph property and return True if its value is ‘COVALENT_LIGAND’, or False if not.

Return type:bool

schrodinger.application.desmond.starter.generator.fep_plus.tar_multisim_stage(raw_in, multisim_stage_dname, multisim_stage_data_fname, multisim_stage=None)

schrodinger.application.desmond.starter.generator.fep_plus.generate(raw_in)