schrodinger.application.desmond.repair_cms module

Collection of modules to repair structures to be used for desmond simulation

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.application.desmond.repair_cms.create_cms_from_mae(input_fname, output_fname, membrane_asl, solvent_asl)

schrodinger.application.desmond.repair_cms.create_full_system_from_comp(input_fname, output_fname)

schrodinger.application.desmond.repair_cms.decompose_to_comp_ct(in_st, membrane_asl='', solvent_asl='')

decompose in_st to component cts, solute, membrane, solvent, if exists any. return list of component cts return full_system ct also if return_full_system is true

schrodinger.application.desmond.repair_cms.repair_box_vector(st)

repair box vectors when they are corrupted. create box vectors based on system size