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

[Berk Hess]

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.

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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