DEFINE_REGION

Section can be repeated.

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

Keywords

Keyword descriptions

LIST: integer

Keyword can be repeated.

Usage: LIST {integer} {integer} .. {integer}

Specifies a list of atoms to thermostat. [Edit on GitHub]

MM_SUBSYS: enum = NONE

Aliases: PROTEIN

Usage: MM_SUBSYS (NONE|ATOMIC|MOLECULAR)

Valid values:

  • NONE Thermostat nothing

  • ATOMIC Only the MM atoms itself

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

In a QM/MM run all MM atoms are specified as a whole ensemble to be thermostated [Edit on GitHub]

MOLNAME: string

Keyword can be repeated.

Aliases: SEGNAME

Usage: MOLNAME WAT MEOH

Specifies the name of the molecules to thermostat [Edit on GitHub]

QM_SUBSYS: enum = NONE

Usage: QM_SUBSYS (NONE|ATOMIC|MOLECULAR)

Valid values:

  • NONE Thermostat nothing

  • ATOMIC Only the QM atoms itself

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

In a QM/MM run all QM atoms are specified as a whole ensemble to be thermostated [Edit on GitHub]