GROMACS-A Molecular Dynamic Approach

NOTE :CREATE A BLANK FILE IN FOLDER AND NAME IT AS npt.mdp and copy the content over there and save it.

Then perform the 11th command.

11.command :gmx grompp -f npt.mdp -c nvt.gro -r nvt.gro -t nvt.cpt -p topol.top -o npt.tpr

Files generated in folder : npt.mdp , npt.tpr

12.command :gmx mdrun -deffnm npt

Files generated in folder: npt.log , npt.edr , npt.trr , npt_prev.cpt , npt.cpt , npt.gro

NOTE :CREATE A BLANK FILE IN FOLDER AND NAME IT AS md.mdp and copy the content over there and save it. Then perform the 13th command.

13.command :gmx grompp -f md.mdp -c npt.gro -t npt.cpt -p topol.top -o 1aki.tpr

Files generated in folder : md.mdp ,1aki.tpr

14.command : gmx mdrun -deffnm 1aki

Files generated in folder: 1aki.edr , 1aki.log , 1aki.xtc, 1aki.cpt , 1aki_prev.cpt,