[gmx-users] Defining vectors in gmx gangle

João Henriques joao.henriques.32353 at gmail.com
Tue Feb 14 15:39:01 CET 2017

Hello everyone,

A simple question regarding selections in gmx gangle. I want to compute the
distribution of the angles between two vectors. These vectors are defined
by these points:

v1 = COM of the protein and atom OW of the solvent
v2 = atoms OW and HW1 of the solvent

Looks rather simple in theory but I can't get the selection for v1 to work
(v2 is fine). I've spent hours on google and rummaging through the
gmx-users archives and found nothing relevant.

Is this type of selection not possible in my gmx installation (ver 5.1.2)
or am I just that bad at typing selections?

Plus, assuming it is possible and someone provides a working solution, is
it possible to take it one step further and force OW and HW1 on vectors 1
and 2 to belong to the same water molecule (if you follow what I mean)?

Thank you in advance,
Best regards,

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