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 | 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 === | === 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. | |||
==== Charge | ====Charge Penetration==== | ||
=== | ====Charge Flux==== | ||
====Charge Transfer==== | |||
=== | ===Other Improvements=== | ||
==== | ====Polarization==== | ||
==== | ====Polarizability==== | ||
==== | ====van der Waals==== | ||
=== Parametrization === | ====Valence Parameters==== | ||
===Parametrization=== | |||
Revision as of 21:32, 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 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.