> I am facing an old problem with MD -- each time I tried to restart my
> simulation after minimization or initial structure the system crashes with
> the message:
>
> Coordinate resetting (SHAKE) cannot be accomplished,
> deviation is too large
> NITER, NIT, LL, I and J are : 0 8 87 243 244
Note that problem bond is between atoms 243 and 244, so this is
a place to look when examining the structure.
Bill Ross
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Received on Wed Jul 16 2003 - 20:53:01 PDT
