Thanks Justin, however, > >> I run a simulation of a solute in water. I have 2 question please: >> >> 1- After NVT equilibrium, I see that all quantities like energies and >> temperature become stable, except pressure. Should I continue till >> pressure >> also goes stable? or can I move forward and do it in production run? >> > > Pressure isn't a conserved quantity in NVT. It is in NPT (hence the P). > > Yes, but if a system goes to equilibrium in NVT, pressure should be fluctuating around a stable value. For any system with defined N, T, V there should be one value for pressure, is not it?
> 2- My interest production run is NVT, should I run 2th-step-equilibrium >> with NPT also? or only NVT equilibration is enough? >> > > Model whatever conditions are relevant to you; even with NVT, you may want > to simulate at a fixed density, which requires NPT equilibration to > stabilize the pressure/density and then continue with NVT. Rarely is the > initial configuration ideal. > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Assistant Professor > Virginia Tech Department of Biochemistry > > 303 Engel Hall > 340 West Campus Dr. > Blacksburg, VA 24061 > > jalem...@vt.edu | (540) 231-3129 > http://www.biochem.vt.edu/people/faculty/JustinLemkul.html > > ================================================== > > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/Support > /Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
