[gmx-users] RE: g_vellac
Vitaly V. Chaban
vvchaban at gmail.com
Fri Mar 6 12:37:13 CET 2009
I checked the VACF calculation with the results obtained with my
utility, it's completely correct with
g_velacc_402f -acflen 1001 -nonormalize -n an.ndx -mol
where an.ndx contains all the number of atoms of the needed molecule.
The problem is evidently in the integration. I suspect it's something
with units there.
give a pure integral of the function supplied? '*1/3' is not performed
(at least there is nothing about it in the manual)...
>Yes, I remember our talk about this problem about a year ago.
>So what should be the correct notation now?
>I just tried
>g_velacc_402f -acflen 1001 -nonormalize -n an.ndx
>g_velacc_402f -acflen 1001 -nonormalize -n an.ndx -mol
>and then g_analyze -integrate -f vac.xvg
>but they give me a value close to 0...
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