On Mon, 27 Feb 2017 13:24:56 -0500
Adrian Roitberg <roitberg.ufl.edu> wrote:
> Hi there.
>
> Anyone in the amber-sphere has inputs for TI calculations for
> relative binding energy of a ligand to a wild-type and a mutant
> protein ?
>
> Any suggestions on how to create such inputs in a simple way ?
I have collected some material in the A9 tutorial (side-chain mini).
http://ambermd.org/tutorials/advanced/tutorial9/
I am still working on a more automated method but this will take time
to finish.
Cheers,
Hannes.
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Received on Mon Feb 27 2017 - 11:00:02 PST
