On Thu, Sep 1, 2011 at 9:49 PM, Jason Swails <jason.swails.gmail.com> wrote:
> molecules you want, but make sure that you have a few too many (rather than
> too few).
>
I realize this may be confusing wording. Make sure that if you want 100
water molecules, you have at least 100 (101, 102, etc.). You don't want too
few (i.e. 99, 98, etc.).
>
> Then load that PDB back into leap (with the correct number of waters), and
> use the "setbox" command (find it in the AmberTools manual for how to use
> it) to apply periodic boundary conditions.
>
> HTH,
> Jason
>
>
>> --Farid
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>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Sep 01 2011 - 19:00:03 PDT
