The CP2K project : input section MSD

Section MSD

Index of all sections. This section is located at __ROOT__%MOTION%MD%REFTRAJ%MSD.

Loads an external trajectory file and performs analysis on the loaded snapshots. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

_SECTION_PARAMETERS_
&MSD T
controls the activation of core-level spectroscopy simulations
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
REF0_FILENAME
REF0_FILENAME
Specify the filename where the initial reference configuration is stored.
This optional keyword expects a string. Default value:
MSD_PER_KIND
MSD_PER_KIND
Set up the calculation of the MSD for each atomic kind
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
MSD_PER_MOLKIND
MSD_PER_MOLKIND
Set up the calculation of the MSD for each molecule kind.The position of the center of mass of the molecule is considered.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
MSD_PER_REGION
MSD_PER_REGION
Set up the calculation of the MSD for each defined region.
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
DISPLACED_ATOM
DISPLACED_ATOM
Identify the atoms that moved from their initialposition of a distance larger than a given tolerance (see msd%displacement_tol).
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
DISPLACEMENT_TOL
DISPLACEMENT_TOL real
Lower limit to define displaced atoms
This optional keyword expects a real. Default unit: [bohr], default value: 0.0000000000000000E+00 bohr


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