[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*

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

but the analysis " gmx energy -f  *tpxout*.edr -o pressure.xvg " shows only
the extended part; How to append the extend part to previous cpt and
continue to production MD ?
-------
*Now to do a final MD simulation what command I should use?*

2) 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

3) 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

*no need to combine; just use the third command to continue to MD
simulation?*