Enhanced Sampling Methods for Soft Matter Simulations

This group focuses on the development and application of classical and quantum molecular simulation techniques for studying soft matter and chemical systems. Considerable focus is on the development of novel enhanced sampling algorithms for studying the long timescale phenomena which are common in nature, but are normally inaccessible in conventional molecular simulations due to their intrinsic limitations and the limits of computational power.

The group is lead by Dr. Omar Valsson, a group leader within the Theory Department of Prof. Kurt Kremer at the Max Planck Institute for Polymer Research in Mainz, Germany.

The group developes the VES code, an open-source library that implements enhanced sampling methods based on Variationally Enhanced Sampling.

Dr. Omar Valsson will join the University of North Texas Chemistry Department as a tenure-track Assistant Professor in January 2022 (see here)