[gmx-users] constrain h-bonds

[Anton Feenstra]

Nguyen Hoang Phuong wrote:
> 
> On Fri, 6 Dec 2002, K.A. Feenstra wrote:
> 
> > 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.
> >
> > Are you sure you'd want to do that? It doesn't make sense to me...
> 
> yes, that's what I want to do. I want to constrain the hbonds of peptide
> but not for hbonds of waters.

Wait, first let's sort out something. Do you mean hydrogen bonds,
as in the interaction between a hydrogen bond donor (e.g. -OH group)
and an acceptor (e.g. O=C group), or do you mean a covalent bond 
with a hydrogen atom, as in the bond between O and H in an -OH group?

Both options are possible, but quite different obviously...


-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
| |----  | De Boelelaan 1083 - 1081 HV Amsterdam - The Netherlands   |
| |----  | Tel: +31 20 44 47608 - Fax: +31 20 44 47610               |
| ' __   | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
|  /  \  |-----------------------------------------------------------|
| (    ) | Dept. of Biophysical Chemistry - University of Groningen  |
|  \__/  | Nijenborgh 4 - 9747 AG Groningen - The Netherlands        |
|   __   | Tel +31 50 363 4327 - Fax +31 50 363 4800                 |
|  /  \  | K.A.Feenstra at chem.rug.nl - http://md.chem.rug.nl/~anton   |
| (    ) |-----------------------------------------------------------|
|  \__/  | "Hmm, It *Does* Go Well With the Chicken" (Beastie Boys)  |
|________|___________________________________________________________|