schrodinger.application.desmond.repair_cms module¶
Collection of modules to repair structures to be used for desmond simulation
Copyright Schrodinger, LLC. All rights reserved.
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schrodinger.application.desmond.repair_cms.
create_cms_from_mae
(input_fname, output_fname, membrane_asl, solvent_asl)¶
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schrodinger.application.desmond.repair_cms.
create_full_system_from_comp
(input_fname, output_fname)¶
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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
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schrodinger.application.desmond.repair_cms.
repair_box_vector
(st)¶ repair box vectors when they are corrupted. create box vectors based on system size