A mixed alchemical and equilibrium dynamics to simulate hetrogeneous dense fluids: Illustration for Lennard-Jones mixtures and phospholipid membranes

A Fathizadeh and R Elber, JOURNAL OF CHEMICAL PHYSICS, 149, 072325 (2018).

DOI: 10.1063/1.5027078

An algorithm to efficiently simulate multi-component fluids is proposed and illustrated. The focus is on biological membranes that are heterogeneous and challenging to investigate quantitatively. To achieve rapid equilibration of spatially inhomogeneous fluids, we mix conventional molecular dynamics simulations with alchemical trajectories. The alchemical trajectory switches the positions of randomly selected pairs of molecules and plays the role of an efficient Monte Carlo move. It assists in accomplishing rapid spatial de- correlations. Examples of phase separation and mixing are given in two- dimensional binary Lennard-Jones fluid and a DOPC-POPC membrane. 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 conventional molecular dynamics for the equilibrium study of biological membranes. Published by AIP Publishing.

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