On Wed, Sep 23, 2015, bijyalaxmi athokpam wrote:
>
> Can somebody inform me if AMBER allows a combination of exponential and
> Gaussian functions to be used for defining the off-diagonal coupling terms
> ( V12 ) in EVB model. I know it allows a combination of Gaussian but not
> sure about of a combination of exponential and Gaussian functions.
You are not getting answers, and my guess is that very few people are using
the EVB option in Amber. I haven't used it for some time myself. But, given
that Section 8.5 is pretty clear about allowing Gaussians for V12, and makes
no mention of any other basis functions (such as exponentials) my best guess
is that only Gaussians are allowed.
As always, the code is the final arbiter.
....dac
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Received on Wed Sep 23 2015 - 12:30:03 PDT
