TCB Seminar

MDAS: A Mixed Alchemical and Equilibrium Dynamics to Simulate Heterogeneous Dense Fluids

Dr. Arman Fathizadeh
Computational Engineering and Sciences
University of Texas @ Austin
Austin, TX

Friday, May 18, 2018
10:30 am
3269 Beckman Institute

Abstract

An algorithm to simulate efficiently multi-component fluids is proposed and illustrated. The focus is on biological membranes that are highly heterogeneous and challenging to investigate quantitatively. To achieve rapid equilibration of spatially inhomogeneous fluids, we mix straightforward Molecular Dynamics simulations with alchemical trajectories. The alchemical trajectory switches the positions of pairs of molecules and plays the role of an efficient Monte Carlo move. It assists in accomplishing rapid spatial de-correlations. Two-dimensional examples of phase separation and mixing are given and the rapid equilibration of a membrane mixture of DOPC and POPC molecules is discussed. The performance of the algorithm is analyzed, and tools to maximize its efficiency are provided. It is concluded that the algorithm is vastly superior to straightforward molecular dynamics for the equilibrium study of biological membranes.