[gmx-users] g_hbond command problem

David van der Spoel spoel at xray.bmc.uu.se
Mon Dec 3 13:55:50 CET 2007


wangcl wrote:
> Dear all users,
>    I want to analyze Hydrogen-bond among water molecules using "g_hbond"
> command. We use periodic boundary conditions in the simulation box. 
>    The question is: I don't know whether this "g_hbond" tool considers the
> "periodic boundary conditions", that is, 
>      whether this tool considers Hydrogen-bonds formed between BOUNDARY
> water molecules due to pbc. 
it does
>    
>   GROMACS 3.3.1 is used.
>   
> Thank you!
> 
> Chunlei Wang
> 
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-- 
David van der Spoel, Ph.D.
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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