[gmx-users] Regarding gmx gangle selection

[Teemu Murtola]

The vector is from the first position to the second, from the third to the
fourth and so on. But the order of parameters for, e.g., "name", does not
affect the order of positions (see earlier discussion on the list): the
atoms are always selected in the order of increasing atom indices. If you
want to reverse the vector, you can use "permute 2 1" at the end of the
selection.
On Jul 9, 2014 10:03 AM, "Venkat Reddy" <venkat4bt at gmail.com> wrote:

> Hi,
> Apologies for the minor mistake in typing. Actually the argument in group1
> should be 'Resname RES and name B A'. Sorry for the confusion.
>
>
> On Wed, Jul 9, 2014 at 12:19 PM, Venkat Reddy <venkat4bt at gmail.com> wrote:
>
> > Dear all,
> > I am trying to analyse my lipid vesicle system using gromacs-5.0. I am
> > using gmx gangle to find the angle between lipid tails. In the gmx gangle
> > help section, its mentioned that "For vectors, the selected positions set
> > the endpoints of the vector". But nothing is mentioned about direction of
> > vector. For example, if I select  'Resname RES and name A B' to denote my
> > vector; The direction of the vector is from A to B. Please correct me if
> I
> > am wrong.
> >
> > If I want to calculate the angle ABC in a residue RES, -group1 'Resname
> > RES and name A B' -group2 'Resname RES and name B C', is this a valid
> > selection?
> >
> > --
> > With Best Wishes
> > Venkat Reddy Chirasani
> > PhD student
> > Laboratory of Computational Biophysics
> > Department of Biotechnology
> > IIT Madras
> > Chennai
> > INDIA-600036
> >
>
>
>
> --
> With Best Wishes
> Venkat Reddy Chirasani
> PhD student
> Laboratory of Computational Biophysics
> Department of Biotechnology
> IIT Madras
> Chennai
> INDIA-600036
> --
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