On Sat, May 19, 2012 at 3:21 PM, Turgay Cakmak <[email protected]>wrote:
> > Hi Gromacs users, > > > I have a question related to the extension of the simulation. > > I have done 10 ns simulation (several peptides in a box). Now, I want to > extend it 10ns more. > > > > - As far as I see from “Justin Lemkul’s Lysozyme in water tutorial”, > to extend simulation, following should be done. > > grompp -f grompp.mdp -c first10ns.gro –t first10ns.cpt -p > topol.top -o second10ns.tpr > > > > - But, another tutorial says that: > > tpbconv -f traj.trr -s topol.tpr -e ener.edr -o tpxout.tpr > –until $VALUE > > Where $VALUE = ps (e.g. if you wanted to extend a 2 ns run to > 5 ns, then $VALUE = 5000) > > This option is fine. You don't need the .trr and .edr files if you supply a check-point file (.cpt) with -f option, to extend a simulation. -Anirban > > I am confused which one shuld have used. So, if someone could help me, I > would be happy. > > Turgay > > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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