Hi Jason,
Thank you so much for the information!
Lan
On Thu, Sep 8, 2011 at 11:00 PM, Jason Swails <jason.swails.gmail.com>wrote:
> On Thu, Sep 8, 2011 at 4:02 PM, su He <susu5233.gmail.com> wrote:
>
> > Hi all,
> >
> > I'm a new user to amber simulation package. Now, I have a question on
> > potentials for the intermolecular interaction. According to the amber
> > users'
> > manual, it seems to me that the 12-6 Lennard-Jones potential is the only
> > one
> > to be used for describing van der Waals term. I'm wondering if there are
> > any
> > other options. I want to use 9-6 LJ potential or Buckingham potential.
> Does
> >
>
> You can do a 10-12 potential as well (you would have to compile
> sander/pmemd
> with -DHAS_10_12 in the FPP line of the config.h. Anything besides this
> you will have to modify the code yourself.
>
> HTH,
> Jason
>
>
> > anybody know if it's possible to get it in AMBER? Your any suggestion
> and
> > advice will be highly appreciated.
> >
> > Lan
> >
> > Department of Chemistry
> >
> > University of Missouri-Coumbia
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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>
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Received on Fri Sep 09 2011 - 08:00:06 PDT
