> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1 NaN NaN 0.0000E+00 H5T 1
> BOND = 156.7901 ANGLE = 1203.9996 DIHED = 2628.4433
> VDWAALS = ************* EEL = -16114.0902 EGB = NaN
> 1-4 VDW = 871.3984 1-4 EEL = 4688.0962 RESTRAINT = 0.0000
Bad initial vdw with ok electrostatic is unusual. Also GMAX of 0 seems odd.
I would look closely at the system graphically.
Also, always good to send your mdin when asking a question :-)
Bill
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Received on Thu Apr 22 2010 - 10:00:04 PDT
