Hello gromacs users, I am running a set of MD simulations where we are only interested in logging the coordinates and kinetic energy of a specific group in the system. I want to write the coordinates and energy of this group to file at every timestep.
Supplying an index file with the group of interest to grompp and specifying this group in the mdp file under "energygrps" doesn't seem to impact the edr file. The edr file still outputs the total system energy as a function of time. Is there someway I can request that gromacs only compute the energy of one group in my system? Will this result in a speedup? Are there other ways I can increase the speed of my simulation? My systems have 20,000-40,000 atoms with PME and 1.5 nm cutoffs. Are these simulations well suited for GPU acceleration or is this unlikely to produce a speedup? Best, Eric -- 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.
