[gmx-developers] Einstin viscosity integral

David van der Spoel spoel at xray.bmc.uu.se
Mon Jun 2 16:01:52 CEST 2014

On 2014-06-02 15:32, Berk Hess wrote:
> Hi,
> I see now that the results are incorrect. They have been incorrect since
> I changed the energy file format to contain the sum of the energies
> since the last frame iso the whole run. This explains why the integral
> looks like the derivative.
> I just made a fix. Should I push this up to release-4-6?
Since that is a bug fix, yes please do that.
> Cheers,
> Berk
> On 05/28/2014 04:47 PM, David van der Spoel wrote:
>> I wonder how to interpret the results (more a user question but since
>> I'm editing the code and don't understand the results I might as well
>> clarify it).
>> So I get the Shear Viscosity Integral from the Einstein Viscosity code
>> and this quickly converges to a constant value for my liquids. The unit
>> given on the Y-axis is kg m^-1 s^-1 ps (which makes sense for a
>> viscosity integral). However, if the unit is correct, the viscosity
>> should be the slope of this curve, which is zero (since my curve is
>> fluctuating around a constant value). Am I misunderstanding something?

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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