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PyWham

Posted on by Robin Ding Leave a comment Scientific/Engineering

Latest version is 1.2, released Mar 12, 2016

PyWham is a flexible and fully customizable implementation of the Weighted Histogram Analysis Method (WHAM) in Python 2. PyWham has been carefully designed with flexibility in mind. Some of its features are: (1) any number of reaction coordinates, (2) any form of potential, (3) compatibility with Python syntax and Python math module and (4) support for user-defined functions. Knowledge of Python is not required.

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Website http://pywham.net
Tags
License GNU General Public License version 3.0 (GPLv3)
Features
  • Arbitrary form of potential
  • Arbitrary number of coordinates
  • Free energy, heat capacity and ensemble average
  • Interdependence of reaction coordinates
  • Construction of composite coordinates and configurational quantities
  • Support for 128-bit float
  • Support for user-defined functions