Kernel-based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations
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arXiv
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| Hauptverfasser: | , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866909214707810304 |
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| author | Boittier, Eric Töpfer, Kai Devereux, Mike Meuwly, Markus |
| author_facet | Boittier, Eric Töpfer, Kai Devereux, Mike Meuwly, Markus |
| contents | A kernel-based method (kernelized minimal distributed charge model - kMDCM) to represent the molecular electrostatic potential (ESP) in terms of off-center point charges whose positions adapts to the molecular geometry. Using Gaussian kernels and atom-atom distances as the features, the ESP for water and methanol is shown to improve by at least a factor of two compared with point charge models fit to an ensemble of structures. Combining kMDCM for the electrostatics and reproducing kernels for the bonded terms allows energy-conserving simulation of 2000 water molecules with periodic boundary conditions on the nanosecond time scale. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2406_00513 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Kernel-based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations Boittier, Eric Töpfer, Kai Devereux, Mike Meuwly, Markus Chemical Physics A kernel-based method (kernelized minimal distributed charge model - kMDCM) to represent the molecular electrostatic potential (ESP) in terms of off-center point charges whose positions adapts to the molecular geometry. Using Gaussian kernels and atom-atom distances as the features, the ESP for water and methanol is shown to improve by at least a factor of two compared with point charge models fit to an ensemble of structures. Combining kMDCM for the electrostatics and reproducing kernels for the bonded terms allows energy-conserving simulation of 2000 water molecules with periodic boundary conditions on the nanosecond time scale. |
| title | Kernel-based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2406.00513 |