Section DEFINE_REGION

• This section provides the possibility to define arbitrary region for the MSD calculation.

• Section path: CP2K_INPUT / MOTION / MD / REFTRAJ / MSD / DEFINE_REGION

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • LIST
  • MM_SUBSYS
  • MOLNAME
  • QM_SUBSYS

• Keyword descriptions

  LIST
  	LIST {INTEGER} {INTEGER} .. {INTEGER}
  	Specifies a list of atoms to thermostat.
  	This required keyword can be repeated and it expects a list of integers.

  MM_SUBSYS
  	MM_SUBSYS (NONE|ATOMIC|MOLECULAR)
  	In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated
  	This required keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: ATOMIC Only the MM atoms itself MOLECULAR The full molecule/residue that contains a MM atom NONE Thermostat nothing
  	Alias names for this keyword: PROTEIN

  MOLNAME
  	MOLNAME WAT MEOH
  	Specifies the name of the molecules to thermostat
  	This required keyword can be repeated and it expects a list of words.
  	Alias names for this keyword: SEGNAME

  QM_SUBSYS
  	QM_SUBSYS (NONE|ATOMIC|MOLECULAR)
  	In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated
  	This required keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: ATOMIC Only the QM atoms itself MOLECULAR The full molecule/residue that contains a QM atom NONE Thermostat nothing