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

[Ricardo Gobato]

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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