Perhaps a good place to add a note here: if anyone wishes to reproduce the
FF using the data and input materials we provided in the supplement,
Amber16 mdgx will do the trick. However, we have more recently found a bug
in the way the 1:4 bonded term energies were getting summed in ring
systems, which is fixed in the repo and future releases. This will make a
very modest change in the result for the ff15ipq inputs: the force field as
it stands gives the results in the paper, but future work will not have
this minor source of noise.
On Wed, Aug 10, 2016 at 2:11 PM, David A Case <david.case.rutgers.edu>
wrote:
> The paper describing the Amber ff15ipq protein force field has now been
> published:
>
> K.T. Debiec, D.S. Cerutti, L.R. Baker, A.M. Gronenborn, D.A. Case, and
> L.T. Chong. Further along the Road Less Traveled: AMBER ff15ipq, an
> Original
> Protein Force Field Built on a Self-Consistent Physical Model. J. Chem.
> Theory
> Comput. 12, 3926-3947 (2016).
>
> ...dac
>
>
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> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Wed Aug 10 2016 - 12:00:02 PDT
