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

[Jochen Hub]

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:

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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.
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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


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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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