Try smaller numbers and periods for a test run, and see the machinery work. gmxcheck on the output files is your friend!
Mark On Mon, Jun 3, 2013 at 4:40 PM, Parker de Waal <[email protected]>wrote: > Hi GMX-users, > > If I wanted to run a 1 ns simulation take snapshots every 1 ps would these > be the correct input parameters? > > Thanks! > > ; Run parameters > integrator = md > nsteps = 500000 > dt = 0.002 > ; Output control > nstxout = 1000 > nstvout = 1000 > nstenergy = 1000 > nstlog = 1000 > -- > 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
