MOVE_TYPE

Section can be repeated.

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. [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• ATOMS

• INIT_ACC_PROB

• PROB

• SIZE

Keyword descriptions

SECTION_PARAMETERS: string = DEFAULT

Usage: ATOM_TRANS

The name of the move type described in this section. [Edit on GitHub]

ATOMS: string

Keyword can be repeated.

Usage: ATOMS {KIND1} {KIND2} …

Defines the atomic kinds involved in the move. Up to now only used for the atom swap. [Edit on GitHub]

INIT_ACC_PROB: real = 2.30000000E-001

Usage: INIT_ACC_PROB {real}

Defines the initial probability of accepting the move. [Edit on GitHub]

PROB: real = 1.00000000E+000

Usage: PROB {real}

Defines the probability of the move (considering the ration between the selected moves) [Edit on GitHub]

SIZE: real = -1.00000000E+000

Usage: SIZE {real}

Defines the size of the move: ATOM_TRANS [A], MOL_TRANS [A], MOL_ROT [degree], PROT_REORDER [], VOL_MOVE [A], ATOM_SWAP [Edit on GitHub]