gmx can not minimize the sio2 because YOU did something wrong somewhere.
(topology, infiniteness of the system, box, solvent)
Tsjerk
On 3/15/07, zzhwise1 <[EMAIL PROTECTED]> wrote:
hi all!
recently,i configuratued a sio2 base!
but when i minimized it in gmx,it was wrong! and show the follow messeage!
-------------------------------------------------------
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 .. 288 ]
Please report this to the mailing list ([email protected])
-------------------------------------------------------
and i do not know why! for all the coordinates are right ,and i determined
the O!
can 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
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