schrodinger.application.desmond.deltaE module¶
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schrodinger.application.desmond.deltaE.
gen_dE_files
(fname, out_fname)¶ ‘fname’ is the output deltaE file. ‘out_fname’ is a dict: Key = replica index (0-based); value = gibbs’ .dE file name. return True if successful; return False if any output file is empty