[gmx-users] Green Kubo viscocity calculation
aishwaryshivgan55 at gmail.com
Sat Aug 29 11:15:28 CEST 2015
Thank you David,
It's not there in g_energy. I am currently calculating polymer
viscosity using transverse current autocorrelation function g_tcaf. I just
want to compare between the tcaf and green Kubo which is widely used for
polymer viscosity calculation.
On Sat, Aug 29, 2015 at 2:12 PM, David van der Spoel <spoel at xray.bmc.uu.se>
> On 29/08/15 10:19, Aishwary Shivgan wrote:
>> Hi gromacs users,
>> Is there way to calculate viscosity from gromacs runs using
>> kubo formalism?
>> Check g_energy. How accurate these are is hard to tell, but see e.g.
> Hess, J Chem Phys 116 (2002) 209-217.
> I am working on implementing more methods to compute viscosity.
> 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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