[gmx-users] g_angle between three atoms
Victor Rosas Garcia
rosas.victor at gmail.com
Fri Nov 28 17:20:04 CET 2014
My guess is that g_angle is taking the atom order for the bond angle
from the topology.
Hope this helps
2014-11-28 8:21 GMT-06:00 Cyrus Djahedi <cyrusdja at kth.se>:
> Hi all. I'm interested in calculating a specific angle between three atoms situated in adjacent cellulose polymer chains. So I made the following index groups:
> Group 8 (a_3194_a_2348_a_4463) has 3 elements
> Group 9 (a_4463_a_3194_a_2348) has 3 elements
> Group 10 (a_2348_a_4463_a_3194) has 3 elements
> Notice how its the same atoms arranged in different order, yet GROMACS calculates the same angle over and over, the one Im NOT interested in. Any tips?
> / Cyrus
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