[gmx-users] RE: gmx-users Digest, Vol 41, Issue 61

[Tsjerk Wassenaar]

Ricardo,

You're doing something wrong.

(Also see: http://catb.org/esr/faqs/smart-questions.html)

Best,

Tsjerk

On 9/18/07, Ricardo Gobato <ricardogobato at hotmail.com> wrote:
>
>  ack Off! I just backed up step42.pdb to ./#step42.pdb.3#
>
> Back Off! I just backed up step43.pdb to ./#step43.pdb.1#
> Wrote pdb files with previous and current coordinates
> Step=   43, Dmax= 2.7e-01 nm, Epot= -1.73254e+22 Fmax=         inf, atom=
> 211
> -------------------------------------------------------
> Program mdrun, VERSION 3.3.1
> Source code file: nsgrid.c, line: 226
>
> Range checking error:
> Explanation: During neighborsearching, we assign each particle to a grid
> based on its coordinates. If your system contains collisions or parameter
> errors that give particles very high velocities you might end up with some
> coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot
> put these on a grid, so this is usually where we detect those errors.
> Make sure your system is properly energy-minimized and that the potential
> energy seems reasonable before trying again.
>
> Variable ci has value -2147483648. It should have been within [ 0 .. 729 ]
> Please report this to the mailing list (gmx-users at gromacs.org) or
> ricardogobato at hotmail.com
>
>
>
> How make for minimization energy ?
> Please anyone help me.
>
>
>
>
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-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623