Subject: Re: CCL:hydrogen bond

From: [email-masked] (Pieter Stouten)
Date: Tue, 12 Mar 1996 13:47:13 -0500

At 13:50 96/03/12, Frank Herrmann wrote:

>I know 3 definitions of hydrogen bonds:
>
>- donor-acceptor distance ( e.g. 2.75 < d < 3.15 )
>- donor-hydrogen-acceptor angle and hydrogen-acceptor distance
>  ( e.g. a < 60 ; d <= 2.5 )
>- energy threshold according to kabsch and sander:
>
One can also take the minimum after the first maximum in the O...O or H...O
radial distribution functions. This criterion would be distance-based but
the value actually applied would depend on the force field that is being
used. The arbitrariness of the first two criteria listed above would thus
be eliminated.

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