[gmx-users] hydrogen bonds in water tutorial

David van der Spoel spoel at xray.bmc.uu.se
Wed Jul 30 17:29:25 CEST 2008

Sung Hyun Park wrote:
> Dear Gmx-users,
> This may be a dumb question, but I am wondering about the number of 
> hydrogen bonds in the "water" tutorial. The system is 216 SPC/E water 
> molecules in a box, and the number of hydrogen bonds per time frame 
> fluctuates around ~350, which gives th number of hydrogen bonds per 
> water mlecule to be only ~1.6. Isn't this too low, compared with the 
> typical number ~3.5 for bulk water mlecule?
I think it is SPC, and you can multiply the number by 2 since all HB are 
shared between two mols.
> Thanks,
> Sung
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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