Ammm:Mm aplus: Difference between revisions
| Line 9: | Line 9: | ||
These energy terms are newly added, which means they are not in the AMOEBA model. | These energy terms are newly added, which means they are not in the AMOEBA model. | ||
==== | ==== Charge Penetration ==== | ||
==== | ==== Charge Flux ==== | ||
==== | ==== Charge Transfer ==== | ||
=== Other Improvements === | === Other Improvements === | ||
==== | ==== Polarization ==== | ||
==== | ==== Polarizability ==== | ||
==== | ==== van der Waals ==== | ||
==== | ==== Valence Parameters ==== | ||
=== Parametrization === | === Parametrization === | ||
Revision as of 22:29, 18 July 2022
Introduction
One is recommended to read through and understand the background knowledge of polarizable force field AMOEBA, in order to have a better learning experience of the next generation AMOEBA+ force field. As indicated by the name, AMOEBA+ is based on the AMOEBA model with incoporation of essential physical effects that are missing in AMOEBA model. With the short-range charge penetration and charge transfer effects being included, AMOEBA+ potential is able to follow the energy components by the Symmetry Adapted Perturbation Theory (SAPT).
Below brief description of the SAPT theory is introduced, followed by the specific interactions/physical effects that are incoporated in AMOEBA+ potential. In the last part, brief summary of the current status of the parametrization of the AMOEBA+ force field is given.
SAPT Method
New Potential Energy Terms
These energy terms are newly added, which means they are not in the AMOEBA model.