[gmx-users] Green Kubo viscocity calculation

[Vitaly V. Chaban]

g_energy -vis
g_analyze -f visco.xvg


The method is handy only for systems with viscosity below 10 cP.





On Sat, Aug 29, 2015 at 6:15 AM, Aishwary Shivgan
<aishwaryshivgan55 at gmail.com> 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.
>
> On Sat, Aug 29, 2015 at 2:12 PM, David van der Spoel <spoel at xray.bmc.uu.se>
> wrote:
>
>> On 29/08/15 10:19, Aishwary Shivgan wrote:
>>
>>> Hi gromacs users,
>>>           Is there way to calculate viscosity from gromacs runs using
>>> green
>>> 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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