AMBER Archive (2003)

Subject: RE: off-diagonal VDW term

From: Yong Duan (yduan_at_udel.edu)
Date: Tue May 20 2003 - 02:24:25 CDT

The energy parameters use geometric mean while the radii parameters are
additive.

yong

> -----Original Message-----
> From: Ioana Cozmuta [mailto:ioana_at_nas.nasa.gov]
> Sent: Monday, May 19, 2003 9:25 PM
> To: Jiyoung Heo
> Cc: amber_at_heimdal.compchem.ucsf.edu
> Subject: Re: off-diagonal VDW term
>
>
> Hi,
>
> As far as I know AMBER uses additive combination rules.
>
> Ioana
>
> On Mon, 19 May 2003, Jiyoung Heo wrote:
>
> > Dear AMBER users,
> >
> > I am wondering if AMBER generates the parameters for
> off-diagonal VDW
> > term using geometric mean or if there is a way to specify the
> > off-diagonal VDW parameters. It looks like there is no way
> to set the
> > off-diagonal VDW parameters. I want to optimize the off-diagonal
> > interaction for two specific atom types.
> > Thank you.
> >
> > Jiyoung
> >
> >
> >
> >
>