Implementation of Geometry Dependent Charge Flux into Polarizable AMOEBA+ Potential
| Autor: | Jean-Philip Piquemal, Pengyu Ren, Chengwen Liu |
|---|---|
| Přispěvatelé: | Biomedical Engineering [Austin], University of Texas at Austin [Austin], Laboratoire de chimie théorique (LCT), Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), European Project: 810367,EMC2(2019) |
| Rok vydání: | 2019 |
| Předmět: |
Physics
010304 chemical physics AMOEBA+ Polarizable force field Flux Charge (physics) Molecular systems 010402 general chemistry 01 natural sciences Article molecular dynamics 0104 chemical sciences water model [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry Molecular dynamics water simulations Polarizability Chemical physics 0103 physical sciences Amoeba (mathematics) Water model General Materials Science Atomic charge Physical and Theoretical Chemistry |
| Zdroj: | Journal of Physical Chemistry Letters, American Chemical Society Journal of Physical Chemistry Letters Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (2), pp.419-426. ⟨10.1021/acs.jpclett.9b03489⟩ Journal of Physical Chemistry Letters, 2020, 11 (2), pp.419-426. ⟨10.1021/acs.jpclett.9b03489⟩ J Phys Chem Lett |
| ISSN: | 1948-7185 |
| DOI: | 10.1021/acs.jpclett.9b03489 |
| Popis: | Molecular dynamics (MD) simulations employing classical force fields (FFs) have been widely used to model molecular systems. The important ingredient of the current FFs, atomic charge, remains fixed during MD simulations despite the atomic environment or local geometry changes. This approximation hinders the transferability of the potential being used in multiple phases. Here we implement a geometry dependent charge flux (GDCF) model into the multipole-based AMOEBA+ polarizable potential. The CF in the current work explicitly depends on the local geometry (bond and angle) of the molecule. To our knowledge, this is the first study that derives energy and force expressions due to GDCF in a multipole-based polarizable FF framework. Due to the inclusion of GDCF, the AMOEBA+ water model is noticeably improved in terms of describing the monomer properties, cluster binding/interaction energy and a variety of liquid properties, including the infrared spectra that previous flexible water models were not able to capture. |
| Databáze: | OpenAIRE |
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