Hello Sapna I tried adding previous.cpt but the following the following error appears: "One out of the 4 files is either missing or renamed"
Sent from my iPhone > On 26-May-2016, at 4:35 pm, SAPNA BORAH <sapnauser...@gmail.com> wrote: > > Hi!! > > After converting the tpr, while initiating mdrun, try adding the previous > cpt file as well.. > > mdrun -s next.tpr -cpi previous.cpt > > Thanks! > > > Sapna Mayuri Borah > c/o Dr. A. N. Jha > Research student > Tezpur University, > India > >> On Thu, May 26, 2016 at 4:31 PM, sun <sun.i...@gmail.com> wrote: >> >> Hello >> I started a 100 ns ns pro-lig simulation which was terminated accidently >> at 53.33 ns. Then I restarted simulation with checkpoint file and >> simulation ended at 100 ns. Now I have the md_0_1.tpr and next.tpr files >> which were generated for 53.33 and 100 ns data reapectively and log, trr >> file for both 53.33 and 100 ns MD. I have state.cpt, state_prev.cpt, >> md_0_1.cpt. Now i want to extend the simulation upto 200 ns. So i gave the >> following commands: >> gmx convert-tpr -f md_0_1.tpr -extend 200000 -o next1.tpr >> and >> gmx mdrun -v next1.tpr >> >> But, the mdrun started from initial step and time 0.00. That means >> simulation is starting from begining and not after 100 ns to 200 ns. I am >> confused if i am using the right .tpr file or shall I use checkpoint file. >> Same results are obtained when i used next.tpr instead of md_0_1.tpr. When >> i used checkpoint files (all three files in three different steps) the >> simulation is starting from 53.33 ns. Plz suggest where I am going wrong. >> With Regards >> Suniba >> >> Sent from my iPhone >> -- >> 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.
