[gmx-users] Error while pulling a settled tip4p water molecule

[Jochen Hub]

Berk Hess wrote:
>
>
> > Date: Thu, 14 Jan 2010 14:20:48 +0100
> > From: jochen at xray.bmc.uu.se
> > To: gmx-users at gromacs.org
> > Subject: Re: [gmx-users] Error while pulling a settled tip4p water 
> molecule
> >
> > Berk Hess wrote:
> > > Hi,
> > >
> > > I don't understand why you got this error message.
> > > Do you have two different types of water molecules with different
> > > geometries?
> > >
> > > In that case Gromacs would give this error message, because 
> currently only
> > > one geometry is supported for settle, so you'll have to replace 
> the others
> > > by 3 normal constraints.
> > Ah, all right. I have indeed a separate topology for the water used in
> > the pulling (to be able to give it a different residue name). I have
> > replaced the settle by 3 constraints and now everything works fine.
>
> But if the you make the geometry identical, it should still work with 
> settle,
> since then the two settle geometries are identical.
>
> Berk
>

Then there is something odd. The two settles are definitely identical 
since I simply copied the tip4p.itp. I also just rechecked with xxdiff, 
the two settle lines are the same.

Jochen




-- 
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Dr. Jochen Hub
Molecular Biophysics group
Dept. of Cell & Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4714451 Fax: +46-18-511755
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