Thanks Jason
Lekpa
On Sun, May 1, 2011 at 4:48 AM, Jason Swails <jason.swails.gmail.com> wrote:
> On Sun, May 1, 2011 at 12:19 PM, Lekpa Duukori <duukori.gmail.com> wrote:
>
> > Hi all,
> >
> > I want to use MMPBSA to study a trimer formation process, so what I have
> > could be called a 'complex' and 'ligand'.
> >
> > What I want to do is:
> >
> > C - 3*L
> >
>
> For clarity, I will refer to the above as C - 3*M (M for monomer)
>
>
> >
> > Instead of the usual:
> >
> > C - ( L + R)
> >
> > I know I can do this manually but it would be great to use the MMPBSA
> > machinery if there is a simple way I can do so.
> >
>
> Why not just make the definition R = 2*M, L = M. This gives the ultimate
> result from MM/PBSA of C - (L + R) = C - (2*M + M) = C - 3*M, which is what
> you're looking for, no?
>
> You won't be able to determine each monomer's contribution (there's no way
> to do *3* ligands, but you can get the total difference in the above way).
>
> HTH,
> Jason
>
>
> > Any ideas?
> >
> > Many thanks,
> >
> > Lekpa
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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 Sun May 01 2011 - 04:30:02 PDT
