Kernel-based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations
Abstract
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.
- Publication:
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arXiv e-prints
- Pub Date:
- June 2024
- DOI:
- 10.48550/arXiv.2406.00513
- arXiv:
- arXiv:2406.00513
- Bibcode:
- 2024arXiv240600513B
- Keywords:
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- Physics - Chemical Physics