Module deltaE

Functions

[hide private]

gen_dE_files(fname, out_fname)
'fname' is the output deltaE file.

Variables

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__package__ = 'schrodinger.application.desmond'

Function Details

[hide private]

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