Coarse-Grained Force Field Calibration Based on Multiobjective Bayesian Optimization to Simulate Water Diffusion in Poly-ε-caprolactone

Molecular dynamics at the atomistic scale is increasingly being used to predict material properties and speed up the material design and development process. However, the accuracy of molecular dynamics predictions is sensitively dependent on the force fields. In the traditional force field calibration process, a specific property, predicted by the model, is compared with the experimental observation and the force field parameters are adjusted to...