Subject: TIP3P - answered.

From: A J Turner <[email-masked]>
Date: Wed, 19 Jun 1996 08:33:28 +0100 (BST)

Thank you all for you help in this matter.  I have had a few interesting
answers, and will summerise them to the list.

The problem in my case is due to a simple boo-boo on my part.  INBFRQ 0 -
will cause failure, unless your CUTNB > maxdist - where maxdist is the
maximum distanbce between to atoms in the simulation.

The responces along the lines of, IP3P does not have VDW etc, are not born
out by experiace in this example, as with the hueristic testing of
updating the non-bonded list, the simulation produces good results.

Once again thanks

Alex

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