Hi, On Tue, Jul 14, 2015 at 8:10 AM Andrea Spinelli <spinell...@gmail.com> wrote:
> @Mark > The .log report works for 2000 ps. > Sure, but you need to look at the bit between 1 ns and 2 ns to find out what happened when you attempted to append. Mark > @Chaban > I not use grompp and the extension not create .trr files. > > What I have to do? > > On Jul 14, 2015, at 3:56 AM, V.V.Chaban <vvcha...@gmail.com> wrote: > > > The no-headache route is: > > > > mv confout.gro conf.gro > > grompp > > mdrun > > trjcat -f *.trr -o fixed.trr > > > > > > > > > > > > On Mon, Jul 13, 2015 at 6:45 PM, Mark Abraham <mark.j.abra...@gmail.com> > wrote: > >> Hi, > >> > >> What did the .log file report about your attempt to append? > >> > >> Mark > >> > >> On Mon, Jul 13, 2015 at 11:18 PM Andrea Spinelli <spinell...@gmail.com> > >> wrote: > >> > >>> Hi, > >>> I’m new user of Gromacs and I need extend a simulation of 1000ps. > >>> On Gromacs 5.0.5 I use this command line as tutorial said. > >>> > >>> gmx convert-tpr -s md_0_1.tpr -extend 1000 -o md_0_2.tpr > >>> gmx mdrun -v -s md_0_2.tpr -cpi md_0_1.cpt -append > >>> > >>> It produced the md_0_2.tpr , but when I run rms command to watch the > state > >>> of RMSD, it show only first 1000 ps, not from 0 to 2000 ps. Why? > >>> What is the command I have to use? > >>> > >>> to view rmds I use this command line: > >>> gmx rms -s md_0_2.tpr -f md_0_1.xtc -o rmsd.xvg > >>> > >>> Thanks a lot. > >>> > >>> > >>> Andrea Spinelli > >>> > >>> Please do not print this email unless really need to. > >>> Save paper, save trees, save space, save money - life matters. > >>> > >>> -- > >>> 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. > > -- > > 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. > > Andrea Spinelli > > Please do not print this email unless really need to. > Save paper, save trees, save space, save money - life matters. > > -- > 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.
