PyBrella

PyBrella is a script designed to automate the umbrella sampling process, using the AMBER molecular dynamics package.

Automates the setup and execution of MD runs for umbrella sampling on the distance parameter, using user-defined start- and endpoints.
Performs confirmation of sample convergence based on the 80/20 chi-squared distance method.
Examines the sample histograms and automatically begins new samples where necessary to reach a specified sampling threshold.

GNU General Public License version 3.0 (GPLv3)

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Science/Research

Python Molecular Mechanics Software

2013-08-07

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