[gmx-users] constrain h-bonds

[K.A. Feenstra]

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...

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
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|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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