[gmx-users] implementation of hydrogen-bonding calculation

[Marc Baaden]

Hi David,

>>> David said:
 >> > 	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
 >> [..]
 >> 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.

this is interesting. Can you comment a bit more on this ? How should
one do a proper h-bond analysis with gmx 3.1.4 ? Or asking the other
way round how useful are current g_hbond results (standard parameters) ?

Thanks,
MArc

-- 
 Dr. Marc Baaden  - Institut de Biologie Physico-Chimique, Paris
 mailto:baaden at smplinux.de      -      http://www.marc-baaden.de
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