[gmx-users] Fatal error Determinant

[David van der Spoel]

On Wed, 2002-09-11 at 16:51, Mehmet Suezen wrote:
> David van der Spoel wrote:
> > 
> > On Wed, 2002-09-11 at 16:19, Mehmet Suezen wrote:
> > > David van der Spoel wrote:
> > > >
> > > > about center of mass motion with reasonably old
> > > > gromacs?
> > >
> > > Error occured with gromacs3.1.3 and nstcomm=-1. It is strange because
> > > I can used same set up with different number of particles.(different
> > > geometry)
> > could it be that the particles are all in a plane? Then the algorithm
> > won't work...
> > >
> 
> It is a random structure and when I produce tpr grommp also complains
> 
> WARNING 2 [file sample.mdp, line unknown]:
> mdrun will apply removal of angular momentum when nstcomm < 0
> checking input for internal consistency...
> 
> even nstcomm is -1. I can run it for a single step but more is trouble.
Have you checked the coordinates after 1 step? Are they NaN or inf?
> 
> cheers, Mehmet
> 
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> > --
> > Groeten, David.
> > ________________________________________________________________________
> > Dr. David van der Spoel,        Biomedical center, Dept. of Biochemistry
> > Husargatan 3, Box 576,          75123 Uppsala, Sweden
> > phone:  46 18 471 4205          fax: 46 18 511 755
> > spoel at xray.bmc.uu.se    spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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