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
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Sep 08 2011 - 23:00:03 PDT
