[gmx-users] GMX CURRENT
lourenco.tuanan at gmail.com
Thu Apr 25 20:53:07 CEST 2019
I am using gmx current in 2018.2 version to get the static conductivity
through the Einstein Helfand fitting, however, I am not understanding the
In the output there are some informations such as the value of
the Prefactor fit E-H: 1 / 6.0*V*k_B*T, that following the equation I think
is the factor applied to the fitting value to get the static conductivity
and also a SIGMA value.
My question is: This SIGMA value is my static conductivity? If yes, what
are the units? Because in the dsp.xvg file the unity in the y axis in the
MSD is <|M\sJ\N(t)-M\sJ\N(0)|\S2\N > / 6.0*V*k\sB\N*T / Sm^-1ps^-1. So the
SIGMA value should be S/m???
If I try do the fitting by myself and multiple the value obtained by the
Prefacactor E-H the value for the SIGMA is quite different from the gmx
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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