Hello,
I want to run Classical Md unsing fcap = 4.5 in the
input file of minimization, the i got following error
and sander crash down.
I want assistance to fix this problem,
Thanks in advance
4. RESULTS
--------------------------------------------------------------------------------
---------------------------------------------------
eedmeth=4: Setting switch to one everywhere
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 4305667
| TOTAL SIZE OF NONBOND LIST = 4305667
NSTEP ENERGY RMS GMAX
NAME NUMBER
1 -nan -nan nan
H2 3144
BOND = 1924.2207 ANGLE = 189.2068
DIHED = 14.8045
VDWAALS = -nan EEL = inf
HBOND = 0.0000
1-4 VDW = 452.4711 1-4 EEL = -30.6622
RESTRAINT = 0.0000
Frac coord min, max: -nan
-nan
The system has extended beyond
the extent of the virtual box.
Restarting sander will recalculate
a new virtual box with 30 Angstroms
extra on each side, if there is a
restart file for this configuration.
SANDER BOMB in subroutine Routine: map_coords
(ew_force.f)
Atom out of bounds. If a restart has been written,
restarting should resolve the error
Syed Tarique Moin,
Junior Research Fellow,
H.E.J. Research Institute of Chemistry,
International Center for Chemical and Biological Sciences,
University of Karachi, Karachi-75720, Pakistan
tarisyed.yahoo.com
tarisyed.hotmail.com
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Received on Sun Jan 28 2007 - 06:07:03 PST
