Thanks Mark, Using the above I ran gmxcheck -f nvt.trr
Here is the resulting out put Last frame 500 time 1000.000 Item #frames Timestep (ps) Step 501 2 Time 501 2 Lambda 501 2 Coords 501 2 Velocities 501 2 Forces 0 Box 501 2 Does this mean I can interpret this as 1 ns of simulation with output every 2 ps? Also I thought when I assigned values for output at 1000, such as nstxout = 1000, that I would get an write of data every 1 ps? I'm moderately confused! Parker On Mon, Jun 3, 2013 at 11:02 AM, Mark Abraham <[email protected]>wrote: > 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 > -- 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
