Thank you Michael!
Best regards On Fri, Jun 12, 2015 at 1:19 PM, Michael Shirts <mrshi...@gmail.com> wrote: > The 'compressibility' in the pressure coupling is not actually the > compressibility of the fluid; it's another way to write the mass of the > fictitious piston. It affects the inertia of the piston and the period of > the oscillations of the box, but won't affect the magnitude of fluctuations > of the box. Having a value near the compressibility of the fluid, I > believe, minimizes the chances of unstable simulations and weird > resonances, but is not required. > > On Fri, Jun 12, 2015 at 3:12 AM, Faezeh Pousaneh <fpoosa...@gmail.com> > wrote: > > > Hi, > > > > I simulate a molecule in NPT ensemble, which I can not find any > > experimental data about it's compressibility, what should I put in .mdp > > file for it's compressibility in pressure coupling? > > > > Best regards > > -- > > 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. > -- 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.
