[gmx-users] constrain h-bonds

[Nguyen Hoang Phuong]

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.

> 
> If you take flex_spc (use 'defines = -DFLEX_SPC in your .mdp file),
> and also set constraints to only h-atoms ('constraints = hbonds' in
> .mdp); you will get SPC water with flexibled angle, but constrained
> bonds.
> 
> 
> -- 
> 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   |
> | (    ) |-----------------------------------------------------------|
> |  \__/  | "If You See Me Getting High, Knock Me Down"               |
> |        | (Red Hot Chili Peppers)                                   |
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> 
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