Molecular Dynamics, Cheminformatics, Biophysics, DevOps, Github Actions.
topol.top -n index.ndx -maxwarn 2 -o NPT.tpr gmx mdrun -deffnm NPT - name: Run MD Simulation run: | gmx grompp -f MD.mdp -c NPT.gro -t NPT.cpt -p topol.top -n index.ndx -maxwarn 2 -o MD.tpr gmx mdrun -deffnm MD - name: Archive Simulation Output uses: actions/upload-artifact@v2 with: name: