[gmx-users] error (full of nan)

David spoel at xray.bmc.uu.se
Sun Feb 29 00:31:01 CET 2004


On Sat, 2004-02-28 at 20:29, Herbert Georg wrote:
> I think that I have discovered the problem... I'm using angstroms and 
> the .gro file is in nanometers. Is this right??
Of course...
> 
> David escreveu:
> 
> >On Fri, 2004-02-27 at 23:04, Herbert Georg wrote:
> >  
> >
> >>Any suggestion of how I could overcome this problem? I tried not to 
> >>generate initial velocities and put the temperature of reference at 10K, 
> >>but the same problem occured!
> >>    
> >>
> >Is that the flexwat-ferguson test?
> >
> >Just get better starting coordinates
> >  
> >
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> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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