[gmx-developers] Can not invert matrix, determinant =

Leontyev Igor ileontyev at ucdavis.edu
Wed May 27 03:30:20 CEST 2009

Dear gmx developers,
the error appears each time when I am trying to minimize structure 
(protein+internal+external solvent). The initial structure is far away from 
the minimum (there are some large forces), but it should not be a problem, 
isn't it? I am able to do minimization of the same system by gmx3.3.1 
version.  What is the problem with 4.0.4 version? Below is the error 

Reading file CcO_4hcav_3Dch_E242side_OH-_O2-_PM.tpr, VERSION 4.0.4 (single 
Steepest Descents:
   Tolerance (Fmax)   =  1.00000e+01
   Number of steps    =         1000

Program mdrun, VERSION 4.0.4
Source code file: ../../include/vec.h, line: 706

Fatal error:
Can not invert matrix, determinant = 

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