Hallo!!!
I m working to simulate water molecules and successfully minimized the
system along with heating. While running simulation I came across the
following
Frac coord min, max: -8.093157865439766E-006 0.774239522699007
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
Looking forward for an assistance
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Received on Wed May 20 2009 - 12:54:46 PDT
