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Latest version is 1.2, released Spoil 12, 2016 PyWham is a flexible coupled with incontestably customizable provision as for the Weighted Histogram Analysis Method (WHAM) in Python 2. PyWham has been carefully designed in company with elasticity in mind. Diverse of its attributes are: (1) any number of reaction coordinates, (2) none form of potential, (3) compatibility including Python language order and Python math module and (4) support intended for user-defined functions. Knowledge of Python is not required.

Features

• Arbitrary form of potential
• Arbitrary number having coordinates
• Free energy, heat capacity combined with ensemble average
• Interdependence of reaction coordinates
• Construction of composite range along with configurational quantities
• Support for 128-bit float
• Support for user-defined functions

Program Initiative

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CategoriesScientific/Engineering LicenseGNU General Public License version 3.0 (GPLv3) Follow PyWham

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Appear the prelusive to post a consideration of PyWham! New Project Details Software creation LanguagePython Related Categories Python Objective Engineering Registered 2015-09-20 Similar Business Software

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