DownloadLatest 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
Categories
Scientific/EngineeringLicense
GNU General Public License version 3.0 (GPLv3)Follow PyWham
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