Hi Henry, Doing so will give you a loss of precision and you won't have continuity for the thermo/barostat. You would be better off using tpbconv -extend or tpbconv -until, with the .tpr, .edr, and .trr as input. That will also save editing files.
Hope it helps, Tsjerk On Sat, Jan 2, 2010 at 10:37 AM, Henry Yang <henryy...@yahoo.com> wrote: > Dear users, > Happy new yera to all. > > I have just a very simple query.. > I am running a simulation for 100 ns. I have decided to run it by 10 ns > step of each. In every run, the gromacs generated confout.gro file, the > traj.trr, traj.xtc, md.log , ener.edr file, state.cpt etc. The next time > when i run the simulation for the next 10 ns , I have edited the em.mdp file > and just change the tinit to the last time that i was run and the nsteps to > 5000000 for 10 ns.. And the command i used for grompp is ... > > grompp -f em.mdp -c confout.gro -p topol.top -o topol.tpr > > And then it will generate the topol.tpr file. and the command is then > > mdrun > > My question is is that oaky ... or I have to use any more file in the > grompp command like that traj.trr or state.cpt for tracking velocity?? > > Thnx... > > /Henry > Biochemistry. > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- Tsjerk A. Wassenaar, Ph.D. Computational Chemist Medicinal Chemist Neuropharmacologist
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
