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Shell script to prepare protein PDBs for GROMACS molecular dynamics simulations, with SLURM script included to run md with hpc

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Ooh for goodness sake, GRO-Up

Hate GROMACS' convoluted simulation setup process? This is a simple bash program to generate topology, box + solvate, add ions, minimise energy and equilibriate with nvt + npt.

To use, dump all the PDBs you want to prepare into /PDBs, run setup.sh in /scripts and see output in /results

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Shell script to prepare protein PDBs for GROMACS molecular dynamics simulations, with SLURM script included to run md with hpc

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