The CP2K project : input section DEFINE_REGION

Section DEFINE_REGION

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

This section provides the possibility to define arbitrary region. 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 belonging to the region.
This required keyword expects a list of integers, and may repeat
TEMPERATURE
temperature 5.0
The temperature in K used to initialize the velocities of the atoms in this region
This optional keyword expects a real. Default unit: [K], default value: 0.0000000000000000E+00 K
TEMP_TOL
temp_tol 0.0
Maximum accepted temperature deviation from the expected value for this region.If temp_tol=0 no rescaling is performed
This optional keyword expects a real. Default unit: [K], default value: 0.0000000000000000E+00 K


Back to the CP2K homepage or the latest version of this manual