[gmx-developers] Einstin viscosity integral

Berk Hess hess at kth.se
Mon Jun 2 15:35:54 CEST 2014


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?



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?

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