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Center for Nonlinear Studies |
Improving molecular potentials is vital for the development of accurate atomistic simulations. There are two main routes to achieve this, improving the parameters used in a molecular potential or changing the type of model used. I will begin by discussing how system specific parameters for classical force fields can improve models and show the application of these potentials to biomolecular simulations. I will then introduce and explore an approach for constructing force fields for small molecules (aPIP), which uses intuitive low body order terms alongside atom centered polynomials. The performance of the aPIP force field with generalised 4-body terms will be examined for a set of small molecules. Finally, the future of linear body-ordered potentials will be discussed.
Host: Kipton Barros