Using physical property surrogate models to perform accelerated multi-fidelity optimization of force field parameters.

ABSTRACT: Accurate representations of van der Waals dispersion-repulsion interactions play an important role in high-quality molecular dynamics simulations. Training the force field parameters used in the Lennard Jones (LJ) potential typically used to represent these interactions is challenging, generally requiring adjustment based on simulations of macroscopic physical properties. The large computational expense of these simulations, especially when many parameters must be trained simultaneously, limits the size of training data set and number of optimization steps that can be taken, often requiring modelers to perform optimizations within a local parameter region. To allow for more global LJ parameter optimization against large training sets, we introduce a multi-fidelity optimization technique wh

SUBMITTER: Madin OC 

PROVIDER: S-EPMC10259372 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature