On Thu, Nov 03, 2011, Brian Radak wrote:
>
> I am doing preliminary minimizations on a relatively small solvated
> system. When the system is built with TIP3P waters, the minimization
> proceeds more or less as expected, but if I build the system with TIP4P-Ew
> waters the electronic energy goes off to negative infinity (****
> behavior).
You don't appear to have SHAKE turned on. That is needed for any of the
Jorgensen-style water models. Try setting ntc=2.
...dac
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Received on Thu Nov 03 2011 - 11:00:02 PDT
