qmmd.mdsim.mdAnalyse

Functions

sumCharge(→ None)

Sum charges from a file and apply a correction factor.

Module Contents

qmmd.mdsim.mdAnalyse.sumCharge(inpFileName: str, outFileName: str, correction: float = 0.002, verbose: bool = False) → None[source]

Sum charges from a file and apply a correction factor.

Parameters:

  • inpFileName (str) – Path to the input file containing charges.

  • outFileName (str) – Path to the output file to write corrected charges.

  • correction (float, optional) – Correction factor to add to each charge (default is 0.002). This accounts for rounding errors in some charge generation tools.

  • verbose (bool, optional) – Whether to print the total charges.