[gmx-users] settle for other solvents

[David]

On Tue, 2003-02-18 at 14:23, Anton Feenstra wrote:
> 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.
Default SPC is with settle, so your mdp setting only constrains the
solute.

> 
> 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
>  _____________ _______________________________________________________
> |             |                                                       |
> |  _   _  ___,| K. Anton Feenstra                                     |
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
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