> > @Chaban > I not use grompp and the extension not create .trr files. > > What I have to do?
- Learn politeness. > > 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.
