Fwd: Re: [gmx-users] Re: g_velacc
chaban at univer.kharkov.ua
Mon Sep 1 20:41:21 CEST 2008
rr> Hi Vitaly Chaban,
rr> The calcualted value of velocity autocorrelation function is 5.8*10^ -8 (momentum auto correlation function is 0.99279 and the protein mass is 4121.209 gm/mol). The resulting velocity auto correlation function will be in A^2/ps^2. If I devide this by a factor of 3, I will get the diffusion constant as 1.9 * 10^ -8 A^2/ps^2 which is nothing but 1.9 * 10^ -4 m^2/s^2. But the time factor in mean square displacement should be in m^2 sec^-1. Did I missed any thing here ?
I've no time for exact recalculation now. My notes tell that the resulting integral value should be divided by M(mol)*M(mol)*1.66*1.66*10e-3.
1.66 and 10e-3 is from transformation from amu to kg.
No 1/3 is needed.
Vitaly V. Chaban
School of Chemistry
National University of Kharkiv
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua
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From: Vitaly Chaban <chaban at univer.kharkov.ua>
Subject: Re: [gmx-users] Re: g_velacc
Date: Mon, 1 Sep 2008 21:40:03 +0300
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