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Run metadynamics simulations and analyse free energy surfaces

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hejops/metadynamics

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A collection of scripts (Bash, Python) to prepare and run metadynamicssimulations, and analyse the resulting free energy surfaces. Frequently usedPLUMED setup files are also included.These scripts are no longer being actively maintained, and were developed witha specific directory structure in mind. Thus, they are not guaranteed to workon your system! However, most of them have some attempt at documentation in thesource code.

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Run metadynamics simulations and analyse free energy surfaces

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