DEFINE_REGION

Section can be repeated.

This section provides the possibility to define arbitrary region for the fast thermostat. [Edit on GitHub]

Keywords

Keyword descriptions

LIST

Type: integer[ ]
Repeatable: yes
Usage: LIST {integer} {integer} .. {integer}

Description: Specifies a list of atoms to thermostat.

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MM_SUBSYS

Type: enum
Default: NONE
Aliases: PROTEIN
Usage: MM_SUBSYS (NONE|ATOMIC|MOLECULAR)

Description: In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated

Valid values:

  • NONE Thermostat nothing

  • ATOMIC Only the MM atoms itself

  • MOLECULAR The full molecule/residue that contains a MM atom

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MOLNAME

Type: string[ ]
Repeatable: yes
Aliases: SEGNAME
Usage: MOLNAME WAT MEOH

Description: Specifies the name of the molecules to thermostat

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QM_SUBSYS

Type: enum
Default: NONE
Usage: QM_SUBSYS (NONE|ATOMIC|MOLECULAR)

Description: In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated

Valid values:

  • NONE Thermostat nothing

  • ATOMIC Only the QM atoms itself

  • MOLECULAR The full molecule/residue that contains a QM atom

[Edit on GitHub]