It is not very clear as to what you are trying to do? If you have the final coordinates and velocities from a previous simulation, I would recommend start a simulation using the .gro file and ensuring that you have gen-vel=no in the .mdp file.
If you have a well-equilibrated system, then the properties should not vary much. On similar lines, you can stitch multiple .edr files using eneconv. On Wed, Jun 26, 2013 at 3:54 PM, Neha <nshafi...@wesleyan.edu> wrote: > Hi everybody, > > I have a question that relates to reproducibility in Gromacs. If I have a > .cpt file from a previous simulation and use that for two simulations using > tpbconv, how similar should the temperature graphs etc be? When I use the > .edr files to plot various properties, there is significant difference > between the two graphs and I am not sure how much is acceptable or > expected. > > Along the same lines, is there any way to get exactly (or as close as > possible) same trajectories etc that I am missing out on? I am passing the > .cpt file to mdrun but are there other niggling details I should take into > consideration? > > Thank you! > > > > > > -- > View this message in context: > http://gromacs.5086.x6.nabble.com/Extending-Simulations-tp5009399.html > Sent from the GROMACS Users Forum mailing list archive at Nabble.com. > -- > 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 > -- 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
