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

Type: string
Default: DEFAULT
Usage: ATOM_TRANS

Description: The name of the move type described in this section.

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ATOMS

Type: string[ ]
Repeatable: yes
Usage: ATOMS {KIND1} {KIND2} …

Description: Defines the atomic kinds involved in the move. Up to now only used for the atom swap.

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INIT_ACC_PROB

Type: real
Default: 2.30000000E-001
Usage: INIT_ACC_PROB {real}

Description: Defines the initial probability of accepting the move.

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PROB

Type: real
Default: 1.00000000E+000
Usage: PROB {real}

Description: Defines the probability of the move (considering the ration between the selected moves)

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SIZE

Type: real
Default: -1.00000000E+000
Usage: SIZE {real}

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

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