[gmx-users] Green Kubo viscocity calculation
David van der Spoel
spoel at xray.bmc.uu.se
Sat Aug 29 11:54:30 CEST 2015
On 29/08/15 11:15, Aishwary Shivgan wrote:
> 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.
g_energy -vis does the pressure autocorrelation if I remember correctly,
although the Einstein variant is more reliable.
For polymers I'm afraid it will be difficult to get converged values.
> 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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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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