[gmx-users] settle for other solvents
spoel at xray.bmc.uu.se
Tue Feb 18 13:45:51 CET 2003
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
> 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...
> _____________ _______________________________________________________
> | | |
> | _ _ ___,| K. Anton Feenstra |
> | / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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