I believe it should work with both mm_pbsa.pl and MMPBSA.py, but I know that
it will work with MMPBSA.py. And with MMPBSA.py, you do not need to specify
any pointer atoms in the input file. MMPBSA.py will determine which residue
you want mutated based on the provided prmtop files, so there is really no
atom information you need to provide about the mutated residue.
I hope that helps.
-Bill
On Wed, Jun 1, 2011 at 4:53 AM, Guenegou, Guillaume [ORDFR] <
GGUENEGO.its.jnj.com> wrote:
> Dear all,
>
> I would like to run trials with alanine scanning. I understand why there
> are special cases. But I do not understand why there is no precision
> about CYS in documentation whereas SER (similar to CYS) is treated.
> Do I have to make an extrapolation for CYS? Or its case is not treated?
>
> Thanks for any answers,
> G.GUENEGOU
>
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>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Wed Jun 01 2011 - 04:00:02 PDT
