Thank you sir for the reply! On Mon, Mar 7, 2011 at 5:35 PM, Justin A. Lemkul <jalem...@vt.edu> wrote:
> > > Kavyashree M wrote: > >> Dear users, >> >> Which temperature coupling scheme is recommended during >> equilibration? and do we have to use the same scheme for >> > > Theoretically, any of them. Nose-Hoover does have a tendency to crash when > dealing with systems that are far from equilibrium, though. > > production MD also? >> >> > Not necessarily. In fact, if you're using Berendsen for your > equilibration, you certainly shouldn't be using it for data collection. Any > of the others should be fine. > > -Justin > > > Thanking you >> With Regards >> M. Kavyashree >> >> > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > 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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