On 13/01/16 18:11, Shanmuga wrote:
Hi all,
I am comparing viscosity calculation with eq md and non eq md. I want to
calculate viscosity in eq md with green kubo equation. Can anyone suggest me
how to get stress tensor from pressure tensor and its auto correction plot.
Still gmx energy. Check all the options.
Thanks in advance.
Regards,
Shanu
On Jan 12, 2016, at 3:35 PM, VITALY V. CHABAN <vvcha...@gmail.com> wrote:
EqMD methods work poorly for highly and moderate viscous liquids.
On Tue, Jan 12, 2016 at 5:19 PM, shanmuga sundaram <shanmugam...@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 <
sp...@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
--
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Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
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Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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