Hello
When I was running Energy minimization, the energy sharply increased and the
work was aborted. What's could be the reason for this case?
Below is the *.out tail
NSTEP ENERGY RMS GMAX NAME NUMBER
17300 1.9182E+10 1.6589E+09 6.7717E+11 HA 648
BOND = 483559.0833 ANGLE = 7234.5316 DIHED =
4227.6711
VDWAALS = ************* EEL = -368250.4717 HBOND =
0.0000
1-4 VDW = 2785.0987 1-4 EEL = 18154.9785 RESTRAINT =
53757.8170
EAMBER = *************
My Input is like below
minimize system
&cntrl
imin=1, irest=0, maxcyc=30000, ncyc=200,
cut=9.0,
ntb=0, ntpr = 100, ntr=1
/
group input for cart restraints
100.0
RES 1 453
END
END
Thanks for your answer or suggestions
Best
--
Yusheng Jason Jiang
Department of Chemistry
Georgia State University
Atlanta, 30302 GA
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Received on Wed Aug 04 2010 - 11:00:03 PDT
