MayerSampling

class MayerSampling : public feasst::Criteria

Mayer-sampling Monte Carlo acceptance criteria as described in Singh and Kofke[1]. Extrapolation in temperature is performed as descirbed in Hatch et al.[2]. The coefficients for the Taylor series extrapolation are written to file and include the factorial division.

References:

[1]

Jayant K. Singh and David A. Kofke. Mayer Sampling: Calculation of Cluster Integrals using Free-Energy Perturbation Methods. Physical Review Letters, 92(22):220601, June 2004. doi:10.1103/PhysRevLett.92.220601.

[2]

Harold W. Hatch, Sally Jiao, Nathan A. Mahynski, Marco A. Blanco, and Vincent K. Shen. Communication: Predicting virial coefficients and alchemical transformations by extrapolating Mayer-sampling Monte Carlo simulations. The Journal of Chemical Physics, 147(23):231102, December 2017. doi:10.1063/1.5016165.

Arguments

• num_trials_per_iteration: define an iteration as a number of trials (as measured by number of calls to is_accepted) default: 1e9.

• intra_potential: index of intramolecular potential that will be used to select the move. Ignore if -1 (default: -1).

• num_beta_taylor: number of derivatives of second virial ratio with respect to beta. (default: 0).

• training_file: if not empty, file name to write training data (default: empty).

• training_per_write: write every this many sets of data (default: 1e4).

• Criteria arguments.