[gmx-users] Re: g_velacc

[Vitaly Chaban]

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