[gmx-users] viscosity using green kubo relation for ionic liquids

[VITALY V. CHABAN]

EqMD methods work poorly for highly and moderate viscous liquids.






On Tue, Jan 12, 2016 at 5:19 PM, shanmuga sundaram <shanmugam138 at gmail.com>
wrote:

> I tried with g_energy -vis , but it calculates using einstein relation. I
> want to calculate using green kubo equation.
>
>
> regards,
>
> shanu
>
> On Tue, Jan 12, 2016 at 12:42 AM, David van der Spoel <
> spoel at xray.bmc.uu.se>
> wrote:
>
> > On 11/01/16 22:54, shanmuga sundaram wrote:
> >
> >> Hello all,
> >>
> >>
> >> I am trying to find viscosity using green kubo relation for Ionic
> Liquids.
> >> I got pressure tensor values (pxx, pyy, pzz, ….) from energy file .edr.
> >> How
> >> to get stress autocorrelation function (SACF) from pressure
> >> autocorrelation
> >> function in MD simulations? Also how to change ACF windows (10, 50,
> 200ps)
> >> in getting autocorrelation function from gromacs (usually from g_analyze
> >> tool)?
> >>
> >> try
> > g_energy -vis
> >
> >
> >> regards,
> >>
> >> shanu
> >>
> >>
> >
> > --
> > David van der Spoel, Ph.D., Professor of Biology
> > Dept. of Cell & Molec. Biol., Uppsala University.
> > Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
> > spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
> > --
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