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Bash shell scripts that process GROMACS files for automating a series of molecular-dynamics (MD) simulations on NERSC supercomputer.

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Name		Name	Last commit message	Last commit date
Latest commit History 5 Commits
README.md		README.md
md.sh		md.sh
nvt-md.sh		nvt-md.sh
run.sh		run.sh

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Molecular Dynamics Simulations

Usage

Issuing . run.sh command in the working directory should automate the process of MD simulations from NVT and NPT equilibration to MD production.

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Bash shell scripts that process GROMACS files for automating a series of molecular-dynamics (MD) simulations on NERSC supercomputer.

gromacs nersc molecular-dynamics-simulations

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