Article

Toward Learned Chemical Perception of Force Field Typing Rules

2018-10-15

Abstract excerpt

Molecular mechanics force fields define how the energy and forces of a molecular system are computed from its atomic positions, and enable the study of such systems through computational methods like molecular dynamics and Monte Carlo simulations. Despite progress toward automated force field parameterization, considerable human expertise is required to develop or extend force fields. In particular, human input ha...

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Literature Corpus work: fd8bfb4d-d635-5ab7-bc4e-f74496b66f19
DOI: 10.26434/chemrxiv.6230627.v3

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