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.
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A mixed alchemical and equilibrium dynamics to simulate heterogeneous dense fluids: Illustrations for Lennard-Jones mixtures and phospholipid membranes
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21 August 2018
Research Article|
June 25 2018
A mixed alchemical and equilibrium dynamics to simulate heterogeneous dense fluids: Illustrations for Lennard-Jones mixtures and phospholipid membranes
Special Collection:
Enhanced Sampling for Molecular Systems
Arman Fathizadeh;
Arman Fathizadeh
1
Institute for Computational Engineering and Sciences, University of Texas at Austin
, Austin, Texas 78712, USA
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Ron Elber
Ron Elber
1
Institute for Computational Engineering and Sciences, University of Texas at Austin
, Austin, Texas 78712, USA
2
Department of Chemistry, University of Texas at Austin
, Austin, Texas 78712, USA
Search for other works by this author on:
J. Chem. Phys. 149, 072325 (2018)
Article history
Received:
February 27 2018
Accepted:
June 05 2018
Citation
Arman Fathizadeh, Ron Elber; A mixed alchemical and equilibrium dynamics to simulate heterogeneous dense fluids: Illustrations for Lennard-Jones mixtures and phospholipid membranes. J. Chem. Phys. 21 August 2018; 149 (7): 072325. https://doi.org/10.1063/1.5027078
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