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

SoftwareX(2021)

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摘要
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 fields governed by exp-6 potentials, and free energy calculations using thermodynamic integration or free energy perturbation has been added. The GPU performance of the multi-particle move has been improved significantly from version 2.50, and memory usage has been reduced significantly.
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关键词
Multi-particle,Exp-6 potential,Alchemical free energy,Cyclic molecules,Crankshaft move,Molecular Exchange Monte Carlo
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