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physics.comp-ph2022★ 170 cited
Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations
Xiang Fu, Zhenghao Wu, Wujie Wang +4
Molecular dynamics (MD) simulation techniques are widely used for various natural science applications. Increasingly, machine learning (ML) force field (FF) models begin to replace…
physics.comp-ph2016★ 189 cited
Dynamics of water and solute transport in polymeric reverse osmosis membranes via molecular dynamics simulations
Meng Shen, Sinan Keten, Richard M. Lueptow
The Angstrom-scale transport characteristics of water and six different solutes, methanol, ethanol, 2-propanol, urea, Na+, and Cl-, were studied for a polyamide reverse osmosis (RO…