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

Abstract

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.

Keywords

• Multi-particle
• Exp-6 potential
• Alchemical free energy
• Cyclic molecules
• Crankshaft move
• Molecular Exchange Monte Carlo