Dear Jason,
Thanks for the reply. In the tutorial, it seems that we need input file for
complex, receptor and ligand. I have already run a MD of a protein complex.
I want to find the binding free energy of the complex. Is it possible for
me to do it using MMPBSA? I dont have MD run for individual receptor and
ligand. Thanks in advance. I am new in MMPBSA.
On Mon, Oct 15, 2012 at 7:52 PM, Jason Swails <jason.swails.gmail.com>wrote:
> On Sun, Oct 14, 2012 at 10:54 PM, Tommy Yap <tommyyap87.gmail.com> wrote:
>
> > Dear all,
> >
> > I have a question regarding MMPBSA. I am going to run it in the future.
> Is
> > it necessary to have at least 3 input files for MMPBSA in order to obtain
> > the binding free energy? Please assist. Thanks.
> >
>
> No, it's not necessary. There is a tutorial that demonstrates how to use
> MM/PBSA in Amber (http://ambermd.org/tutorials/)
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Regards,
Tommy Yap
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Oct 15 2012 - 19:30:02 PDT
