hello amber users,
I am new user. When I tried to minimize one structure, I got following
message.
NSTEP ENERGY RMS GMAX NAME NUMBER
10000 -8.6148E+07 5.1600E+11 5.2770E+13 H2 10140
BOND = 955.1086 ANGLE = 1159.3031 DIHED =
4954.8413
VDWAALS = -2911.0127 EEL = ************* HBOND =
0.0000
1-4 VDW = 1788.4797 1-4 EEL = 19090.7988 RESTRAINT =
0.6814
EAMBER = *************
Frac coord min, max: -8439365.76177023 8439367.24932251
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
"min.out" 1045L, 47424C
The input file was this -
title
&cntrl
imin=1,ntmin=1,
maxcyc=20500, ncyc=10000,
ntpr=1
scee=1.2, scnb=2.0,
nsnb=999999,
ntb=0,
cut=12,
fcap=1,
&end
Could you please tell me what it means ?
Regards,
k
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Received on Mon Apr 26 2010 - 02:00:03 PDT
