[gmx-users] Viscosity by Gromacs
lourenco.tuanan at gmail.com
Fri Sep 7 13:23:14 CEST 2018
I reading about the viscosity methods in the EMD by Gromacs and I have just
a simple question. In the user manual in section 6.11 there is an
explanation about the Einstein method used in the gmx energy -vis, however,
in the section 8.6.5 there is another explanation about the Green Kubo
method that is also implemented in gmx energy -vis.
When I run the "gmx energy -vis" I have three outputs; evisco and eviscoi
(that are the Einstein viscosity and the integral respectively), enecorr
and visco. My question is about the visco.xvg file. Is in this file the
integration by Green Kubo correlation (equation 8.23 in gromacs manual).?
And the enercorr is just the ACF of the pressure tensor PXY (equation 8.22
in gromacs manual).
Thank you very much,
MSc. Tuanan C Lourenço
Ph.D Student Physical Chemistry - Universidade Federal Fluminense
Molecular Modelling and Computer Simullation Group - UFF
MOLMOD-CS WEBSITE <http://www.molmodcs.uff.br/>
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