thank u Mark
* Regards** N.T. Devika* On Tue, Jan 29, 2013 at 1:43 PM, Mark Abraham <[email protected]>wrote: > On Tue, Jan 29, 2013 at 8:24 AM, Devika N T <[email protected]> > 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 [email protected] > 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 [email protected]. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
