CP2K_INPUT / MOTION / MC / MOVE_PROBABILITIES / MOL_PROBABILITIES

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Input reference of CP2K version 2023.1

Section MOL_PROBABILITIES

Probabilities of attempting various moves types on the various molecular types present in the simulation.

Section path: CP2K_INPUT / MOTION / MC / MOVE_PROBABILITIES / MOL_PROBABILITIES

This section cannot be repeated.

Subsections
- none

Keywords

Keyword descriptions

PMAVBMC_MOL
	`PMAVBMC_MOL` `{Real} ...`
	The probability of attempting an AVBMC swap move on each molecule type.
	This keyword cannot be repeated and it expects a list of reals.

PMROT_MOL
	`PMROT_MOL` `{Real} ...`
	The probability of attempting a molecule rotation of a given molecule type.
	This keyword cannot be repeated and it expects a list of reals.

PMSWAP_MOL
	`PMSWAP_MOL` `{Real} ...`
	The probability of attempting a molecule swap of a given molecule type.
	This keyword cannot be repeated and it expects a list of reals.

PMTRAION_MOL
	`PMTRAION_MOL` `{Real} ...`
	The probability of attempting a conformational change of a given molecule type.
	This keyword cannot be repeated and it expects a list of reals.

PMTRANS_MOL
	`PMTRANS_MOL` `{Real} ...`
	The probability of attempting a molecule translation of a given molecule type.
	This keyword cannot be repeated and it expects a list of reals.

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(Last update: 31.12.2022)