Thank you for the tip, Justin. I incorrectly thought that the coordinates and box dimensions were sufficient to preserve the pressure of the system. I shall make a habit of restarting simulations with the checkpoint file rather than .gro files.
My sequence of commands were: - gmx grompp -f npt.mdp -c EM.gro -p sys.top -o NPT1.tpr -n index.ndx -maxwarn -1 - gmx mdrun -v -deffnm NPT1 -nb gpu -tunepme - gmx editconf -f NPT1.gro -o NPT1.pdb -c -d 0.00 - gmx editconf -f NPT1.pdb -o NPT1.gro -c -d 0.00 - gmx grompp -f pme.mdp -c NPT1.gro -p sys.top -o NVT1.tpr -n index.ndx -maxwarn -1 - gmx mdrun -v -deffnm NVT1 -nb gpu -tunepme -- Best wishes, Kelechi -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
