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
