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

[hessb at mpip-mainz.mpg.de]

Hi,

Can you file a bugzilla and attach your tpr?

Thanks,

Berk

> 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
> message:
>
>
> Reading file CcO_4hcav_3Dch_E242side_OH-_O2-_PM.tpr, VERSION 4.0.4 (single
> precision)
> 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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