Hi Anamika,
NSTEP ENERGY RMS GMAX NAME NUMBER
1 7.3878E+08 5.4632E+07 2.1205E+10 O 50311
BOND = 635.4719 ANGLE = 3767.4121 DIHED =
18625.3499
VDWAALS = ************* EEL = -509956.6162 HBOND =
0.0000
1-4 VDW = 8179.5683 1-4 EEL = 79691.9336 RESTRAINT =
0.0000
You have two atoms sitting on top of each other. Note the *'s for VDWaals
energy. This means the value is too big to fit in the space available in the
output file. Also note GMAX of 10^10 Kcal/mol/A2 on a single atom!. You
should take a careful look at your initial structure, particularly in the
region of the Oxygen atom 50311. You will need to fix this clash before you
can run the minimization.
Ross
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|\oss Walker
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Received on Sun May 04 2008 - 06:07:02 PDT
