Subject: How to determine hydrogen bonds?

From: Hannes Loeffler <[email-masked]>
Date: Wed, 21 Aug 2002 18:21:07 +0200

[Sorry for posting again, I forgot the subject line]

Hello all,

We have the following problem:

We use a three-site water model (point charges and vdW are atom centered) and
would like to study hydrogen bonding.  Is it possible to unambiguously determine
if a given conformation (assuming threshold values for the O...H distance and
the O-H...O angle) is hydrogen bondend?  How could a possible algorithm look like?

Hannes.

-- 
Hannes Loeffler | tel: +43-(0)512-507-5166 | fax: +43-(0)512-507-2714
http://www-c724.uibk.ac.at/staff/loeffler/ | mailto:[email-masked]
Institute for General, Inorganic and Theoretical Chemistry
University of Innsbruck, Austria