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 output.
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. Cheers 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/> -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
