Hi Ansuman, With -t nvt.cpt the positions, velocities and other state information is taken from the .cpt file. Otherwise, the positions and velocities are taken from the lower precision .gro file, and other state information is not available. Adding -t nvt.cpt will result in a more exact continuation, which is of no importance at all if you're still in the equilibration phase. For exact continuation of production runs you'll need to use the .cpt file.
Cheers, Tsjerk On Tue, Sep 9, 2014 at 10:38 PM, Ansuman Biswas < ansu...@physics.iisc.ernet.in> wrote: > Hi, > Can someone please explain if it is necessary to use the -t flag during > NPT equilibration? > > The following command is mentioned in the lysozyme tutorial: > $ grompp -f npt.mdp -c nvt.gro -t nvt.cpt -p topol.top -o npt.tpr > > whereas , I have found the command without the -t flag in another tutorial: > grompp -v -f npt.mdp -c protein-NVT.gro -p protein.top -o protein-NPT.tpr > > > Thanking in advance, > regards, > ansuman > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > > -- > 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. > -- Tsjerk A. Wassenaar, Ph.D. -- 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.
