[gmx-users] g_hbond angle def

rob yang nextgame at hotmail.com
Fri Feb 6 05:29:54 CET 2009

Hi list,
What's the geometric relation b/w the commonly used Donor-H-Acceptor angle and the gromacs implementation of Acceptor-Donor-H angle? I guess I don't quite follow why it's valid to define the ADH cutoff as 30 degrees, the same angle most commonly used to define DHA, which suggests ADH==DHA?! Even the van der Spoel, J. Phys. Chem. B, 2006, 110 (9), pp 4393–4398 paper used the DHA<=30 degrees definition. I must be missing something, and after hours of drawing triangles any help would be welcome.

Thank you.


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