[gmx-users] please help

Saheen Shehnaz saheenshehnaz at gmail.com
Sun May 22 14:45:17 CEST 2016

Dear all

While calculating the diffusion constant using Green-Kubo equation using
the command : g_velacc -acflen 1001 -nonormalize -mol -n index.ndx -s
run.tpr followed by g_analyze -f vac.xvg -integrate we get three values as
average, standard deviation and SD sqrt(n-1).

Kindly tell me which of the value am i supposed to take for the calculation
of diffusion constant.
Is it the sqrt(n-1) values ??


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