Section 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).

• Section path: CP2K_INPUT / MOTION / MC / AVBMC

• This section cannot be repeated.

• Subsections

  • none

• Keywords

  • AVBMC_ATOM
  • AVBMC_RMAX
  • AVBMC_RMIN
  • PBIAS

• Keyword descriptions

  AVBMC_ATOM
  	AVBMC_ATOM {Integer} ...
  	The target atom for an AVBMC swap move for each molecule type.
  	This keyword cannot be repeated and it expects a list of integers.

  AVBMC_RMAX
  	AVBMC_RMAX {Real} ...
  	The outer radius for an AVBMC swap move, in angstroms, for every molecule type.
  	This keyword cannot be repeated and it expects a list of reals.

  AVBMC_RMIN
  	AVBMC_RMIN {Real} ...
  	The inner radius for an AVBMC swap move, in angstroms for every molecule type.
  	This keyword cannot be repeated and it expects a list of reals.

  PBIAS
  	PBIAS {Real} ...
  	The probability of swapping to an inner region in an AVBMC swap move for each molecule type.
  	This keyword cannot be repeated and it expects a list of reals.