[gmx-users] fatal error:determinant in mdrun

Xavier Periole periole at inka.mssm.edu
Fri Jul 25 19:50:01 CEST 2003

Why do you use position restrains during your minimization ? 
The problem seems to be for a water molecule (because of the 
atom, number given by the LINCS warning). Try to minimize 
using SPC flexible: 

define = -DFLEX_SPC


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