Section MOVE_TYPE

• This section specifies the TMC move type, and its properties. Selectable types are: ATOM_TRANS atom translation, MOL_TRANS molecule translation, MOL_ROT molecule rotation, PROT_REORDER proton reordering, PT_SWAP Parallel Tempering swap, VOL_MOVE volume change, ATOM_SWAP swaps two atoms of different type.

• Section path: CP2K_INPUT / MOTION / TMC / MOVE_TYPE

• This section can be repeated.

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • ATOMS
  • INIT_ACC_PROB
  • PROB
  • SIZE

• Keyword descriptions

  SECTION_PARAMETERS
  	&MOVE_TYPE {Word}
  	The name of the move type described in this section.
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: DEFAULT

  ATOMS
  	ATOMS {Word} ...
  	Defines the atomic kinds involved in the move. Up to now only used for the atom swap.
  	This keyword can be repeated and it expects a list of words.

  INIT_ACC_PROB
  	INIT_ACC_PROB {Real}
  	Defines the initial probability of accepting the move.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.30000000E-001

  PROB
  	PROB {Real}
  	Defines the probability of the move (considering the ration between the selected moves)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  SIZE
  	SIZE {Real}
  	Defines the size of the move:ATOM_TRANS [A], MOL_TRANS [A], MOL_ROT [degree], PROT_REORDER [], VOL_MOVE [A], ATOM_SWAP
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+000