AVBMC

Parameters for Aggregation Volume Bias Monte Carlo (AVBMC) which explores cluster formation and destruction. Chen and Siepmann, J. Phys. Chem. B 105, 11275-11282 (2001). [Edit on GitHub]

Keywords

AVBMC_ATOM
AVBMC_RMAX
AVBMC_RMIN
PBIAS

Keyword descriptions

AVBMC_ATOM: integer

Usage: AVBMC_ATOM {integer} {integer} …

The target atom for an AVBMC swap move for each molecule type. [Edit on GitHub]

AVBMC_RMAX: real

Usage: AVBMC_RMAX {real} {real} …

The outer radius for an AVBMC swap move, in angstroms, for every molecule type. [Edit on GitHub]

AVBMC_RMIN: real

Usage: AVBMC_RMIN {real} {real} …

The inner radius for an AVBMC swap move, in angstroms for every molecule type. [Edit on GitHub]

PBIAS: real

Usage: PBIAS {real} {real} …

The probability of swapping to an inner region in an AVBMC swap move for each molecule type. [Edit on GitHub]