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Updated: Aug 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Monte Carlo simulation of a model of water
1Laboratoire de Physico-Chime Théorique, UMR CNRS-ESPCI 7083, 10 rue Vauquelin, 75231 Paris Cedex 05, France.
Abstract:
We simulate TIP3P water using a constrained Monte Carlo algorithm to generate electrostatic interactions eliminating the need to sum over long-ranged Coulomb interactions. We study discretization errors when interpolating charges using splines and Gaussians. We compare our implementation to molecular dynamics and Brownian dynamics codes.
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