schrodinger.application.desmond.deltaE module¶
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schrodinger.application.desmond.deltaE.
gen_dE_files
(fname, out_fname)[source]¶ ‘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
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schrodinger.application.desmond.deltaE.
write_dE
(out_fname: str, dE_array: numpy.array, additional_header: str = '')[source]¶ - Parameters
out_fname – The output filename
dE_array – An array with shape (Nx3) where N is the number of output
timesteps with columns representing the time, reverse dE, and forward dE. :param additional_header: Header text which will be prepended before the column headerss