On Fri, Dec 24, 2010 at 8:12 AM, Amit Choubey <[email protected]> wrote:
> > > On Thu, Dec 23, 2010 at 2:41 PM, mustafa bilsel <[email protected]>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 [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 >
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