qmmd.mdsim.mdAnalyse
====================

.. py:module:: qmmd.mdsim.mdAnalyse


Functions
---------

.. autoapisummary::

   qmmd.mdsim.mdAnalyse.sumCharge


Module Contents
---------------

.. py:function:: sumCharge(inpFileName: str, outFileName: str, correction: float = 0.002, verbose: bool = False) -> None

   Sum charges from a file and apply a correction factor.

   :param inpFileName: Path to the input file containing charges.
   :type inpFileName: str
   :param outFileName: Path to the output file to write corrected charges.
   :type outFileName: str
   :param correction: Correction factor to add to each charge (default is 0.002).
                      This accounts for rounding errors in some charge generation tools.
   :type correction: float, optional
   :param verbose: Whether to print the total charges.
   :type verbose: bool, optional