On Mon, May 28, 2012, Ross Walker wrote:
>
> Out of interest how does Leap know to use different combining rules for
> OPLS?
The "AC" vs. "RE" flag in the non-bonded section triggers a change in
combining rules. (I think! check the code or run a simple test calculation.)
....dac
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Received on Tue May 29 2012 - 05:00:03 PDT
