[gmx-developers] problems about g_velacc

Qiao Baofu qiaobf at gmail.com
Thu Nov 2 15:33:23 CET 2006

Hi developers,

The velocity autocorrelation function calculated from g_velacc
-nonormalizeis wrong, which is 10^4 times bigger than the right value.

I have a MD result of Cl- ions at T=425K. With it I calculated the velocity
autocorrelation function at t=0. g_velacc gives the values 300 (without
unit). But according to 3kT/2 = mv^2/2, the value should be 0.3 (nm/ps)^2.

>From the following website, I found the problem has been talked about in
2003. But unfortunately, it exists up to now.

Sincerely yours,
Baofu Qiao, PhD
Frankfurt Institute for Advanced Studies
Max-von-Laue-Str. 1
60438 Frankfurt am Main, Germany TEL:+49-69-7984-7529
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