Ammm:Mm aplus: Difference between revisions
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=== | === 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). | 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 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. | These energy terms are newly added, which means they are not in the AMOEBA model. | ||
==== a. Charge | ==== a. Charge Penetration ==== | ||
==== b. Charge | ==== b. Charge Flux ==== | ||
==== c. Charge | ==== c. Charge Transfer ==== | ||
=== | === Other Improvements === | ||
==== a. Polarization ==== | ==== a. Polarization ==== | ||
| Line 22: | Line 22: | ||
==== c. van der Waals ==== | ==== c. van der Waals ==== | ||
==== d. Valence | ==== d. Valence Parameters ==== | ||
=== | === Parametrization === | ||
Revision as of 22:28, 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.