Thanks
On Thu, Sep 24, 2015 at 12:46 AM, David A Case <david.case.rutgers.edu>
wrote:
> 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 Thu Sep 24 2015 - 08:30:04 PDT
