On Tue, Jan 29, 2013 at 8:24 AM, Devika N T <deviinfoz...@gmail.com> wrote:
> *Hi All > > * > *I have completed 2ns simulation and I was extending my simu**lation for > 1ns. > * > * > > Command _ Given _for_extension:* > > tpbconv -s Ca_CaM_2ns.tpr -f Ca_CaM_2ns.trr -e Ca_CaM_2ns.edr -extend 1000 > -o Ca_CaM_3ns.tpr > > > *Error_message_Displayed* > > Using frame of step 0 time 0 > Opened Ca_CaM_2ns.edr as single precision energy file > Last energy frame read 5000 time 2000.000 > > ------------------------------------------------------- > Program tpbconv, VERSION 4.5.5 > Source code file: /build/buildd/gromacs-4.5.5/src/gmxlib/enxio.c, line: > 1100 > > Fatal error: > Could not find frame with time 0.000000 in 'Ca_CaM_2ns.edr' > For more information and tips for troubleshooting, please check the GROMACS > website at http://www.gromacs.org/Documentation/Errors You're doing things the hard way - check out http://www.gromacs.org/Documentation/How-tos/Extending_Simulationsregarding using checkpoint files. On your actual message, you've somehow supplied an energy file and a trajectory file that contains sets of frames that do not match. tpbconv needs positions, velocities and energies saved *at the same time* to construct a new starting point. It seeks the latest such time, but it didn't find one in your case. Mark -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
