> In the sander minimizer output there is a term "HBOND", and in the dynamics information there is a term "EHBOND". In all of my runs these are always zero. Can someone tell me what these terms mean and what would cause them to become nonzero?
>From an older reply:
"The HBOND term refers to a Lennard-Jones 10-12 potential, which has
been
used in the Weiner et al. force fields to describe non-bonded
interactions between hydrogen bond pairs. Starting with the Cornell et
al. force field (parm94), this term is omitted now, hence its value is
set to zero."
Best regards
Holger
>
> Thanks!
>
> John
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--
++++++++++++++++++++++++++++++++++++++++++++++++++
Dr. Holger Gohlke
J.W. Goethe-Universität
Fachbereich Biologie und Informatik
Institut für Mikrobiologie
Marie-Curie-Str. 9
60439 Frankfurt/Main
Germany
Tel.: (+49) 69-798-29411; Fax: (+49) 69-798-29826
Email: gohlke.bioinformatik.uni-frankfurt.de
URL: http://www.rz.uni-frankfurt.de/~hgohlke
++++++++++++++++++++++++++++++++++++++++++++++++++
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Received on Thu Apr 08 2004 - 15:53:00 PDT
