Molecular Dynamics, Cheminformatics, Biophysics, DevOps, Github Actions.
simulation/input_files/topol.top . cp simulation/input_files/index.ndx . - name: Run NVT Simulation run: | gmx grompp -f NVT.mdp -c EM.gro -r EM.gro -p topol.top -n index.ndx -maxwarn 2 -o NVT.tpr gmx mdrun -deffnm NVT - name: Run NPT Simulation run: | gmx grompp -f NPT.mdp -c NVT.gro -r NVT.gro -p