Ok Thanks. On Tue, Oct 18, 2011 at 4:41 PM, Justin A. Lemkul <[email protected]> wrote:
> > > Kavyashree M wrote: > >> Hello, >> >> Thank you. I got the point but I have a doubt, >> "equilibrate under NPT until the pressure and >> temperature are stable, then switch to NVT to >> eliminate the boiling issue", how exactly it will >> eliminate the boiling issue if we dont use higher >> pressure while equlibrating? (as you said that >> it is difficult to simulate at high pressure due to >> stability reasons.) >> >> > You should equilibrate under whatever the necessary conditions are, be it > high pressure or not. Once the desired parameters have been achieved, then > switch to NVT. Since the box is invariant in NVT, you don't have to worry > about anything expanding. > > Please continue to search in the literature for finer methodology points. > I'm certain these issues have been addressed in greater detail elsewhere. > > -Justin > > > -- > ==============================**========== > > 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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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<http://www.gromacs.org/Support/Mailing_Lists> >
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