Hi All,
I am trying to do simulated annealing on a protein structure and i got the
following error.
----------------------
Frac coord min, max: 0.1637855320600532 1.000268454404591
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.
EWALD BOMB in subroutine Routine: map_coords (ew_force.f)
Atom out of bounds. If a restart has been written,
restarting should resolve the error
-----------------------------------
can somebody please explain what this error exactly means.
when I observed the final structure before the simulation stopped one
of the n-terminus is extending almost perpendicularly (in my case i am
expecting the n-terminus to move). If it is because of this n-terminus
going out of the box can someone help me here.
If i have to increase the box size please let me know how to do that.
Thanks in advance
-Venkat
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Received on Thu Jul 22 2004 - 20:53:00 PDT
