[gmx-users] compressibility

[Faezeh Pousaneh]

Thank you Michael!


Best regards


On Fri, Jun 12, 2015 at 1:19 PM, Michael Shirts <mrshirts at 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 <fpoosaneh at 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-request at 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-request at gromacs.org.
>