[gmx-users] How to perform final MD simulation after extending a NPT simulation

[Adarsh V. K.]

Dear all,

*I used following command to extend a NPT simulation*

gmx convert-tpr -s npt.tpr -extend 500 -o tpxout.tpr
gmx mdrun -deffnm tpxout -cpi npt_prev.cpt -v

*Now to do final MD simulation what command I should use?*

gmx grompp -f md.mdp -c npt.gro -t npt.cpt -p topol.top -n index.ndx -o
md_0_1.tpr
gmx mdrun -deffnm md_0_1 -v

or

gmx grompp -f md.mdp -c npt.gro -t tpxout.cpt -p topol.top -n index.ndx -o
md_0_1.tpr
gmx mdrun -deffnm md_0_1 -v