[gmx-users] implementation of hydrogen-bonding calculation
spoel at xray.bmc.uu.se
Fri Dec 5 07:26:01 CET 2003
On Fri, 2003-12-05 at 04:24, qiao rui wrote:
> Dear All:
> In the Gromacs mannual, the criteria for hydrogen-bonding is
> 1. donor-acceptor distance < 3.5 \AA and
> 2. acceptor-donor-hydrogen angle < 60 degree
> however, in the implementation (g_hbond.c), it seems that
> different criteria is used, namely:
> 1. acceptor-hydrogen distance < 2.5 \AA and
> 2. acceptor-hydrogen-donor angle < 60 degree.
> why is that? or am I missing something apparent?
This has been fixed in the next release. Now we can reproduce hbonding
studies from the literature. We hope to put out a 3.2.0 beta version in
the weekend and a final one before christmas.
> Thanks a lot.
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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