I am minimizing a sytem in vacuum with maxcyc=100000 and
ncyc=50000....the minimization does not complete in maxcyc...so I
tried to minimize the system again with the same input restarting from
the coordinates of the previous minimization. But, I get the following
error and the program exits:
.... RESTARTED DUE TO LINMIN FAILURE ...
Frac coord min, max: -9.867200925854984E-002 0.889932643669276
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
Whats the cause of the problem?
Regards,
jit
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Received on Mon Jul 16 2012 - 08:30:02 PDT
