> NSTEP ENERGY RMS GMAX NAME NUMBER
> 1 NaN NaN 1.4117E+11 H56 5054
You could start by looking at atom 5054 (H56) and its vicinity.
> VDWAALS = NaN EEL = NaN
This implies that atoms are on top of one another. There is also
a possibility that you have chosen a H atom type that has no vdw
potential.
Bill
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Received on Wed Mar 17 2010 - 10:00:06 PDT
