[gmx-users] settle for other solvents

[Anton Feenstra]

Christoph Freudenberger wrote:
> 
> Thanks everybody for the information,
> I think it would be best to use the lincs approach then for all
> types of solvents to have consitency in all systems.
> 
> Is it possible to restrict the constraints to the solvent and
> leave the solutes unaffected? Didn't find anything in the
> manual about that.

AFAIK that is not possible, at least not using the .mdp option for
constraints. You can, however, manually convert your bonds into
constraints where you want them, or maybe even better, add constraints
to your bonds.

It also isn't possible to use e.g. Lincs on your protein and Shake 
on the solvent. It is all harmonics (i.e. no constraints), all Lincs 
or all Shake...


-- 
Groetjes,

Anton
 _____________ _______________________________________________________
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|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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