Ammm:Mm aplus: Difference between revisions
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=== Introduction === | === 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 | 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 framework 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. | ||
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Starting from a dimer AB composed of two monomers, A and B, the interaction energy is computed as: | Starting from a dimer AB composed of two monomers, A and B, the interaction energy is computed as: | ||
<math>E_{int} = E_{AB} - E_{A} - E_{B} | |||
</math> | |||
===New Potential Energy Terms=== | ===New Potential Energy Terms=== | ||
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====Charge Penetration==== | ====Charge Penetration==== | ||
====Charge Flux==== | ====Geometry Dependent Charge Flux==== | ||
====Charge Transfer==== | ====Polarization and Charge Transfer==== | ||
===Other Improvements=== | ===Other Improvements=== | ||
====Polarizability==== | ====Polarizability==== | ||
Revision as of 03:50, 20 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 framework 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
Intermolecular interactions are small (comparing to the intramolecular interactions). For example, helium dimers at equalibrium only has interaction atoms of -0.02 kcal/mol. However, the intermolecular interactions are important for describing a lot of phenomina in chemistry, physics and biology.
Starting from a dimer AB composed of two monomers, A and B, the interaction energy is computed as:
New Potential Energy Terms
These energy terms are newly added, which means they are not in the AMOEBA model.