Update 2.70 to “GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids”

Update 2.70 to “GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids”

Major updates in version 2.70 of GOMC include new Monte Carlo moves to enhance the sampling of phase space, such as Molecular Exchange Monte Carlo (MEMC), configurational-bias for molecules that contain rings, the crankshaft move, and a force/torque-biased multi-particle move. Support for force fiel...

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Bibliographic Details
Main Authors: Younes Nejahi, Mohammad Soroush Barhaghi, Gregory Schwing, Loren Schwiebert, Jeffrey Potoff
Format: Article
Language:English
Published: Elsevier 2021-01-01
Series:SoftwareX
Subjects:
Multi-particle
Exp-6 potential
Alchemical free energy
Cyclic molecules
Crankshaft move
Molecular Exchange Monte Carlo
Online Access:http://www.sciencedirect.com/science/article/pii/S235271102030340X

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http://www.sciencedirect.com/science/article/pii/S235271102030340X

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