[gmx-users] Re: reg: vectors

rams rams rams.crux at gmail.com
Fri Sep 19 14:57:19 CEST 2008


But if I want to look at the correlation function for an internal motion of
a vector defined between two atoms, in that case whether the vectors are
normalized or not are matter I suppose.

Also, is it possible to monitor the dipolar correlation between two atoms of
a protein ? Its always complaining about the index file. In the index file I
mentioned the two atom numbers of interest.


On Fri, Sep 19, 2008 at 4:32 AM, Vitaly Chaban <chaban at univer.kharkov.ua>wrote:

> >  If not how can we obtain the correlation
> > function with normalized vectors using gromacs tools ?
> g_rotacf gives the ACF of the angle between two vectors. It is no
> difference if your vectors are unit-vectors or not.
> --
> Vitaly V. Chaban
> School of Chemistry
> National University of Kharkiv
> Svoboda sq.,4, Kharkiv 61077, Ukraine
> email: chaban at univer.kharkov.ua
> skype: vvchaban
> tel.: +38-097-8259698
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