AMBER Archive (2008)

Subject: Re: AMBER: vdw 6-9 potential

From: fatima.chami_at_durham.ac.uk
Date: Sat Aug 23 2008 - 05:34:57 CDT

Quoting Carlos Simmerling <carlos.simmerling_at_gmail.com>:

>
> you need to tell us more- are you good at programming and want to know
> which routine to start making changes? or are you asking if there is a
> way without writing new code?
>
thanks for replying.
I want to know which routine to start making changes ...this will be usefull
for further changes like using the exponential type potential instead.

I dont think there is way without changing the analytical form of the potential

best wishes
Fatima

> On Fri, Aug 22, 2008 at 4:56 PM, <fatima.chami_at_durham.ac.uk> wrote:
> > Dear all,
> >
> > I came accross the vdw 6-9 terms potential for the non bonded interaction
> > which was parametrized recently for some Si contained molecules
> >
> > how can I implement this in Amber
> >
> >
> > any feedback
> >
> > best wishes
> > Fatima
> >
> >
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>
>
> --
> ===================================================================
> Carlos L. Simmerling, Ph.D.
> Associate Professor Phone: (631) 632-1336
> Center for Structural Biology Fax: (631) 632-1555
> CMM Bldg, Room G80
> Stony Brook University E-mail: carlos.simmerling_at_gmail.com
> Stony Brook, NY 11794-5115 Web: http://comp.chem.sunysb.edu
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> 

-- 
Dr. F.Chami
Science Lab.
Department of Chemistry
Durham University
South Road Durham, DH 1 4 LE
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