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

Jochen Hub jochen at xray.bmc.uu.se
Thu Jan 14 14:07:04 CET 2010


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 

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 

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?


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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