> Bill, so say I do this and the energies do indeed ramp up. I am still not
> supposed to run with no shake when I am using tip3p waters so where is this
> taking me? I am not trying to be sarcastic here FYI, I am just trying to
> understand where we are going with this. I only turned off shake per D.
> Cases suggestion earlier. I will go look at energies and see whats up in
> the mean time.
What I suggested before still seems the only course: run with shake
and save crds every step, then after shake failure look at the
atoms implicated in mdout in the movie.
Presumably you have 0 radius or some such condition on one or more
atoms of your custom residue.
Bill
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Received on Wed Oct 13 2010 - 11:30:06 PDT
