[gmx-users] constrain h-bonds

David spoel at xray.bmc.uu.se
Thu Dec 5 19:27:49 CET 2002

On Thu, 2002-12-05 at 16:04, Nguyen Hoang Phuong wrote:
> Dear All,
> I would like to do simulation for the system consisting a peptide in
> flexible waters. I would like to constrain the h-bonds of the peptide but
> not for waters. Does anyone know how to do that? Thanks in advance.
It's not so simple, you have to define constraints rather than bonds for
the h-atom bonds in the protein (or modify the code that does the bond
to constraint conversion in grompp to do it differently per molecule)

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 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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