Dear experts,
I am calculating the free energy (including entroy) of 100 structures,
but when it was doing the sanmin_com.26.out , where was error message as
follows:
NSTEP ENERGY RMS GMAX NAME NUMBER
1 NaN NaN 2.4098E+19 H10 4716
BOND = 9543232.3761 ANGLE = NaN DIHED =
14825.2916
VDWAALS = ************* EEL = 1012.6342 HBOND =
0.0000
1-4 VDW = ************* 1-4 EEL = -1918.5531 RESTRAINT =
0.0000
Frac coord min, max: -16959209342929.1 16959209342930.8
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
I wonder what exactly the restart file is , and how to restart the program.
Thanks for any suggestion!
Zhongjie Liang
zjliang.mail.shcnc.ac.cn
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Received on Wed Dec 02 2009 - 17:30:03 PST
