Dear amber users,
At the end of the .out file of a minimization of a G protein-coupled receptor,
there is :
NSTEP ENERGY RMS GMAX NAME NUMBER
9000 -3.0586E+07 1.9085E+11 1.3847E+13 O 3817
BOND = 257.3905 ANGLE = 1156.7512 DIHED = 3996.6454
VDWAALS = -2575.9535 EEL = ************* HBOND = 0.0000
1-4 VDW = 1189.3758 1-4 EEL = 12856.2338 RESTRAINT = 0.0000
Frac coord min, max: -15696926.672801873 15696927.611958483
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
Could you explain me bu some means?
Many thanks by advance
Sophie
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Received on Sun Apr 01 2007 - 06:07:04 PDT
