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

[Jochen Hub]

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.

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
> > ---------------------------------------------------
> >
> > --
> > gmx-users mailing list gmx-users at gromacs.org
> > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > Please search the archive at http://www.gromacs.org/search before 
> posting!
> > Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-request at gromacs.org.
> > Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>
> ------------------------------------------------------------------------
> New Windows 7: Simplify what you do everyday. Find the right PC for 
> you. <http://windows.microsoft.com/shop>


-- 
---------------------------------------------------
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
---------------------------------------------------