[gmx-users] constrain h-bonds

[David]

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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++