PyWham

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.

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

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License

GNU General Public License version 3.0 (GPLv3)

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Additional Project Details

Programming Language

Python

Related Categories

Python Scientific Engineering

Registered

2015-09-20

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