Title: Development and application of automatic force field parameterization software for molecular simulation
Speaker: Dr. Lee-Ping Wang
Affiliation: Stanford University
Location: Room 218
Time: 2:00pm

Abstract. Force fields are empirical potential energy functions that describe molecules and their interactions; they constitute the physical foundation for simulations of atomic and molecular motion. The accuracy of a force field is determined by empirical parameters, and the choice of optimal parameters has been a difficult challenge for decades. The molecular simulation community is in need of an automatic and systematic method for force field parameterization, which would revolutionize the field by providing greatly improved simulation accuracy and reproducibility of force field development. With this goal in mind, I have developed an open-source software package called ForceBalance to perform automatic force field parameterization. The software is built around a standardized procedure for force field development, interfaces easily with classical and quantum simulation codes, and has the ability to produce force fields that are optimized to reproduce any experimental or theoretical reference data. I will introduce the concepts and implementation of ForceBalance, provide a simple demonstration of the software, and discuss opportunities for collaboration.

About the speaker. Lee-Ping Wang graduated from U.C Berkeley with a B.A. in Physics in 2006. He entered graduate school in the chemistry department at MIT, where he worked with Prof. Troy Van Voorhis on various topics in theoretical chemistry such as water splitting catalysis, QM/MM methods, and force field development, graduating with a Ph.D. in 2011. Lee-Ping is now working as a postdoctoral fellow at Stanford University with Profs. Todd Martinez and Vijay Pande where he is continuing to refine force field development methods and applying them to biomolecular simulation.