GROMACS Tutorial

Step Seven: Equilibration, Part 2

Once the NVT simulation is complete, proceed to NPT with this .mdp file:

gmx grompp -f npt.mdp -c nvt.gro -t nvt.cpt -r nvt.gro -p -n index.ndx -o npt.tpr

gmx mdrun -deffnm npt
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