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

[Berk Hess]

> 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

> 
> Thanks!
> 
> Jochen
> 
> 
> >
> > Berk
> >
> > > Date: Thu, 14 Jan 2010 14:07:04 +0100
> > > From: jochen at xray.bmc.uu.se
> > > To: gmx-users at gromacs.org
> > > Subject: [gmx-users] Error while pulling a settled tip4p water molecule
> > >
> > > Hi,
> > >
> > > I am doing umbrella simulations of a water molecule, using complete
> > > tip4p molecules as pull groups (or alternatively using only the three
> > > masses of the tip4p as pull group). When doing so, mdrun exits with the
> > > error:
> > >
> > > -------------------------------------------------------
> > > Program mdrun, VERSION 4.0.5
> > > Source code file: constr.c, line: 841
> > >
> > > Fatal error:
> > > More than one settle type.
> > > Suggestion: change the least use settle constraints into 3 normal
> > > constraints.
> > > -------------------------------------------------------
> > >
> > > Does that mean that I cannot pull a settled water molecule? Actually I
> > > do not really understand the suggestions, "change the least use settle
> > > constraints into 3 normal constraints", why do I have to replace the
> > > settle constraint?
> > >
> > > Cheers,
> > > 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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> 
> -- 
> ---------------------------------------------------
> 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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