Hi, On Wed, Jun 21, 2017 at 3:24 AM Adarsh V. K. <adarsh_p13008...@nitc.ac.in> wrote:
> 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 trjcat and eneconv > and > continue to production MD ? > You don't want to append all your equilibration data and then your production data. You're going to discard your equilibration period before you analyse the data you produce... ------- > *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 > These are identical except for the grompp -t, which controls what configuration is written to the .tpr. Choose the one that makes sense for the point from which you are trying to start. Mark *no need to combine; just use the third command to continue to MD > simulation?* > -- > 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. > -- 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.