/GromacsWrapper

GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, and 2016.x, all with the same Python code) into python scripts.

Primary LanguagePythonGNU General Public License v3.0GPL-3.0

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