Molecular simulations are widely used to predict and explain the structural, thermodynamic, and dynamic properties of condensed-phase chemical systems. As such, there has been considerable development of corresponding classical force fields. My group developed a novel approach for generating extremely accurate and transferable force fields exclusively on the basis of first-principles symmetry-adapted perturbation theory (SAPT) calculations. We use SAPT to calculate not only the total interaction energy, but also decompose this interaction into chemically-meaningful components: exchange repulsion, electrostatics, polarization, and dispersion. We exploit this energy decomposition to parameterize “physical-motivated” force fields which include, by construction, the right balance of all of the relevant “physics”, yielding robust and transferable force fields that yield the right answer, for the right reason. Since it does not rely on prior experimental data, we can use this approach even for systems that have not yet been previously characterized

Physically-motivated first-principles force fields for molecular simulation: Theory and applications

249th National Meeting (2015)

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