Berk Hess wrote:
> Date: Thu, 14 Jan 2010 14:20:48 +0100
> From: [email protected]
> To: [email protected]
> 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
--
---------------------------------------------------
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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