From: Axel Kohlmeyer (
Date: Fri Aug 27 2010 - 09:41:22 CDT

On Fri, 2010-08-27 at 18:49 +0530, hirdesh kumar wrote:
> Hi All,
> The default angle D-H-A angle is 20 degree in HBond plugin
> ( but in many
> research papers the angle is less than 120 degree. e.g.
> Now if I change the default angle from 20 degee to 120 degree, the
> system got hang and no result come out.?
> Can anybody suggest me what to do?

those two definitions are incompatible.
the 20 degree angle looks at

_/ H

where as the 120 degree angle looks at


if D--H would be the same distance as H--A,
then 120 degree would be equivalent to 30 degrees
in the other definition. but that is normally
not the case and the angle would be different.

this is a bit of a religious issue, but in my
personal opinion, the first definition makes
much more sense.


> Hirdesh

Dr. Axel Kohlmeyer
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.