Dear users,
I was doing the MM/GBSA to calculate the free energy . The error
message is as follows:
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
It seems that the system is out of the box the sander created. I wonder how
to restart the calculation.
Any suggestion would be appreciated.
Zhongjie Liang
zjliang.mail.shcnc.ac.cn
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Received on Tue Dec 22 2009 - 05:30:02 PST
