----------------------------------------------------------------
4. RESULTS
-----------------------------------------------------------------
eedmeth=4: Setting switch to one everywhere
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 8193242
| TOTAL SIZE OF NONBOND LIST = 8193242
NSTEP ENERGY RMS GMAX NAME
NUMBER
1 6.7439E+07 1.7942E+07 1.0385E+09 NZ 2889
BOND = 216.5081 ANGLE = 905.7987 DIHED =
2173.1263
VDWAALS = 67435606.3650 EEL = -4909.3228 HBOND =
0.0000
1-4 VDW = 1417.0613 1-4 EEL = 3308.6923 RESTRAINT =
0.0000
****************************************
Frac coord min, max: 0.0619183818 1.05405019
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
****************************************
The vdwaals energy suggests some type of atomic clash, but the error
message about the virtual box suggests that there is a problem in the
size of the receptor. Which one is it?
Thank you!
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Received on Tue Sep 02 2003 - 22:53:01 PDT
