The CP2K project : input section NORMALMODE

Section NORMALMODE

Index of all sections. This section is located at __ROOT__%MOTION%PINT%NORMALMODE.

The section that controls the normal mode transformation. This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

Q_CENTROID
Value of the thermostat mass of centroid degree of freedom
This optional keyword expects a real. Default value: -1.0000000000000000E+00
Q_BEAD
Value of the thermostat mass of non-centroid degrees of freedom
This optional keyword expects a real. Default value: -1.0000000000000000E+00
MODEFACTOR
mass scale factor for non-centroid degrees of freedom
This optional keyword expects a real. Default value: 1.0000000000000000E+00


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