[gmx-users] Re: g_velacc

Vitaly Chaban chaban at univer.kharkov.ua
Sat Aug 30 12:27:13 CEST 2008

gurgo> I am trying to calculate the velocity correlation functions to estimate the
gurgo> diffusion constant of my protein which is having nearly 50 residues. I am
gurgo> using the following command:

gurgo> g_velacc -f .trr -s .tpr -n .ndx -o .xvg -fitfn exp

exclude -fitfn exp.

use acflen key to control the VACF length.

Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
skype: vvchaban

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