Data-driven analysis of the number of Lennard-Jones types needed in a force field.
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ABSTRACT:
SUBMITTER: Schauperl M
PROVIDER: S-EPMC8294475 | biostudies-literature | 2020
REPOSITORIES: biostudies-literature
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Data-driven analysis of the number of Lennard-Jones types needed in a force field.
Schauperl Michael M Kantonen Sophie S Wang Lee-Ping LP Gilson Michael K MK
Communications chemistry 20201113 1
Force fields used in molecular simulations contain numerical parameters, such as Lennard-Jones (LJ) parameters, which are assigned to the atoms in a molecule based on a classification of their chemical environments. The number of classes, or types, should be no more than needed to maximize agreement with experiment, as parsimony avoids overfitting and simplifies parameter optimization. However, types have historically been crafted based largely on chemical intuition, so current force fields may ...[more]
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