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Published October 10, 2018 | Version v0.1

gromacs_py: A gromacs python wrapper

Authors/Creators

  • 1. Paris Diderot University

Description

Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a pdb file, create the simulation system (box, add water and ions) and run minimisation, equilibration and production run.
One of the main objective of the gromacs_py wrapper is to automatize routine operations for MD simulation of multiple systems.

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samuelmurail/gromacs_py-v0.1.zip

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