[gmx-users] GMX CURRENT

Tuanan Lourenço lourenco.tuanan at gmail.com
Thu Apr 25 20:53:07 CEST 2019

Hi everyone,

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
current message.

Thank you very much.


Tuanan Lourenço,

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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