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

Type: integer[ ]
Usage: AVBMC_ATOM {integer} {integer} …

Description: The target atom for an AVBMC swap move for each molecule type.

[Edit on GitHub]

AVBMC_RMAX

Type: real[ ]
Usage: AVBMC_RMAX {real} {real} …

Description: The outer radius for an AVBMC swap move, in angstroms, for every molecule type.

[Edit on GitHub]

AVBMC_RMIN

Type: real[ ]
Usage: AVBMC_RMIN {real} {real} …

Description: The inner radius for an AVBMC swap move, in angstroms for every molecule type.

[Edit on GitHub]

PBIAS

Type: real[ ]
Usage: PBIAS {real} {real} …

Description: The probability of swapping to an inner region in an AVBMC swap move for each molecule type.

[Edit on GitHub]