On Fri, Dec 24, 2010 at 8:12 AM, Amit Choubey <kgp.a...@gmail.com> wrote:
> > > On Thu, Dec 23, 2010 at 2:41 PM, mustafa bilsel <mfbil...@gmail.com>wrote: > >> Hi, >> >> 1. How can I learn the box shape and size of a completed simulation? >> > > check the end of the resulting gro file . > > >> 2. I want to keep going the previous completed energy minimization by >> increasing nsteps. How can I do this? >> > > increase in nsteps, and may be the tolerance too. > > >> >> Actually, you need to start from the output .gro file, and *decrease* the "emtol" value, if your previous minimization converged. Terry > Best wishes >> Mustafa >> >> >> -- >> 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 >
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