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

机译:更新2.70至“GOMC:GPU优化的蒙特卡洛,用于模拟相平衡和复杂流体的物理性质”

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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.
机译:GOMC版本2.70的主要更新包括新的蒙特卡罗移动,以增强相位空间的采样,例如分子交换蒙特卡罗(MEMC),含有环的分子的配置 - 偏压,曲轴移动,以及力/扭矩偏置多粒子移动。增加了通过Exp-6电位管理的力领域,以及使用热力学集成或自由能扰动的自由能量计算。从2.50版本显着提高了多粒子移动的GPU性能,并且内存使用量显着降低。

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