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physics.comp-ph2020★ 1 cited
Solving Newton's Equations of Motion with Large Timesteps using Recurrent Neural Networks based Operators
JCS Kadupitiya, Geoffrey C. Fox, Vikram Jadhao
Classical molecular dynamics simulations are based on solving Newton's equations of motion. Using a small timestep, numerical integrators such as Verlet generate trajectories of pa…
physics.comp-ph2019★ 2 cited
Machine Learning for Parameter Auto-tuning in Molecular Dynamics Simulations: Efficient Dynamics of Ions near Polarizable Nanoparticles
JCS Kadupitiya, Geoffrey C. Fox, Vikram Jadhao
Simulating the dynamics of ions near polarizable nanoparticles (NPs) using coarse-grained models is extremely challenging due to the need to solve the Poisson equation at every sim…