[gmx-users] RE: g_vellac

[Vitaly V. Chaban]

Hi,

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.

Does
g_analyze -integrate
give a pure integral of the function supplied? '*1/3' is not performed
(at least there is nothing about it in the manual)...

Vitaly

>Hi Flo,

>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
>or
>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...