Ammm:Mm aplus: Difference between revisions
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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). | 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. | Below brief description of the SAPT theory is first introduced, followed by the specific interactions/physical effects that are incoporated in AMOEBA+ potential. In the last part, a brief summary of the current status of the parametrization of the AMOEBA+ force field is given. | ||
=== SAPT Method === | === SAPT Method === | ||
=== New Potential Energy Terms === | === New Potential Energy Terms === | ||
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 Penetration ==== | ||
Revision as of 17:23, 19 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 first introduced, followed by the specific interactions/physical effects that are incoporated in AMOEBA+ potential. In the last part, a 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.