[gmx-users] g_hbond angle def

[rob yang]

At the risk of exposing my density in triangle geometry here, why does 180-DHA = ADH?
      H
   /     \
D ----- A

Thank you.

-Rob

> Obviously the DHA angle in a linear Hbond is 
> 180, so it should either be 180-DHA or ADH. The ADH angle is what's 
> implemented in gromacs > 3.2.1, however in 3.1.4 it still was DHA. The 
> default maximum angle has changed from 60 in gmx 3.1.4 (based on Kabsch 
> and Sander 1983) to 30 (from 3.2.1 onwards, based on other literature).
> So my paper uses ADH, even though it says DHA.
> 
> > Thank you.
> > 
> > -Rob
> > 
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