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Section DEFINE_REGION

Index of all sections. This section is located at __ROOT__%MOTION%MD%SHELL%THERMOSTAT%DEFINE_REGION.

This section provides the possibility to define arbitrary region for the thermostat. This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

LIST
LIST {integer} {integer} .. {integer}
Specifies a list of atoms to thermostat.
This required keyword expects a list of integers, and may repeat
MOLNAME
MOLNAME WAT MEOH
Specifies the name of the molecules to thermostat
This required keyword expects a list of words, and may repeat
variants: SEGNAME
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 expects a keyword. Default value: NONE
valid keywords:
  • NONE: Thermostat nothing
  • ATOMIC: Only the MM atoms itself
  • MOLECULAR: The full molecule/residue that contains a MM atom
variants: PROTEIN
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 expects a keyword. Default value: NONE
valid keywords:
  • NONE: Thermostat nothing
  • ATOMIC: Only the QM atoms itself
  • MOLECULAR: The full molecule/residue that contains a QM atom


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