On Fri, Jun 24, 2016, bharat gupta wrote:
> Coordinate resetting (SHAKE) cannot be accomplished,
> deviation is too large
> NITER, NIT, LL, I and J are : 0 2 392 803 804
The problem is at atoms 803 and 804. Check your structure carefully at
that point.
You might also try a minimization without SHAKE, then continue with
equilibration using SHAKE.
...dac
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Received on Fri Jun 24 2016 - 07:00:02 PDT
