[gmx-users] gmx gangle selections help

[Teemu Murtola]

Hi,

Your selection should produce what you want, assuming that each LIG residue
has exactly one A and one B atom. The center-of-mass is calculated from A
and B atoms only, and then both of them are selected or not as a single
unit. Is there something in the documentation that could be clarified to
make this clearer?

Teemu

On Mon, Jun 6, 2016, 16:54 Eric Smoll <ericsmoll at gmail.com> wrote:

> Hello gromacs users,
>
> I want to map the angle between a specific bond vector (defined by the
> atoms A and B) and the z axis using gmx gangle. I am only interested in
> bond vectors that have a center-of-mass z-coordinate greater than C. Is
> there a way to make this selection using the 'gmx select'-type statements?
> I suspect that the selection below will not produce an appropriately paired
> set of bond atoms. Am I correct?
>
> -g1 vector
> -g2  z
> -group1 ''resname LIG and name A B and part_res_com z > C"
>
> Best,
> Eric
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