AMBER Archive (2007)

Subject: Re: AMBER: polarizable water models.

From: David A. Case (case_at_scripps.edu)
Date: Sun May 06 2007 - 16:31:50 CDT

On Fri, May 04, 2007, Karen Callahan wrote:
>
> I would like to know if it is possible to use POL5
> with any version of AMBER. The original paper (J.
> Chem. Phys. 2001, 115:5:2237-2251) uses a Buckingham
> potential, but I think that AMBER will only calculate
> Lennard-Jones potentials

You would have to modify the code some to use other than LJ 12-6 potentials.

>
> Additionally, I would like to know if the TIP3P in
> ff02EPr1 contains "extra points" for the lone pairs,
> or if it is just TIP3P.

It is "just" TIP3P.

...hope this helps....dac

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