Ammm:Mm aplus: Difference between revisions
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=== Introduction === | === I. 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 | 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. | |||
=== | === II. Symmetry Adapted Perturbation Theory === | ||
=== | === III. New potential energy terms === | ||
These energy terms are newly added, which means they are not in the AMOEBA model. | |||
=== Charge | ==== a. Charge penetration ==== | ||
=== Polarization | ==== b. Charge flux ==== | ||
==== c. Charge transfer ==== | |||
=== IV. Other improvements === | |||
==== a. Polarization ==== | |||
==== b. Polarizability ==== | |||
==== c. van der Waals ==== | |||
==== d. Valence parameters ==== | |||
=== V. Parametrization === | |||
Revision as of 22:27, 18 July 2022
I. 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.
II. Symmetry Adapted Perturbation Theory
III. New potential energy terms
These energy terms are newly added, which means they are not in the AMOEBA model.