schrodinger.application.desmond.deltaE module

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

schrodinger.application.desmond.deltaE.write_dE(out_fname: str, dE_array: numpy.array, additional_header: str = '')
  • 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.

  • additional_header – Header text which will be prepended before the column headerss