MSD
Loads an external trajectory file and performs analysis on the loaded snapshots. [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- SECTION_PARAMETERS
Type: logical
Default: F
Lone keyword: T
Usage: &MSD TDescription: controls the activation of core-level spectroscopy simulations
- DISPLACED_ATOM
Type: logical
Default: F
Lone keyword: T
Usage: DISPLACED_ATOMDescription: Identify the atoms that moved from their initial position of a distance larger than a given tolerance (see msd%displacement_tol).
- DISPLACEMENT_TOL
Type: real
Default: 0.00000000E+000 [bohr]
Usage: DISPLACEMENT_TOL realDescription: Lower limit to define displaced atoms
- MSD_PER_KIND
Type: logical
Default: F
Lone keyword: T
Usage: MSD_PER_KINDDescription: Set up the calculation of the MSD for each atomic kind
- MSD_PER_MOLKIND
Type: logical
Default: F
Lone keyword: T
Usage: MSD_PER_MOLKINDDescription: Set up the calculation of the MSD for each molecule kind. The position of the center of mass of the molecule is considered.
- MSD_PER_REGION
Type: logical
Default: F
Lone keyword: T
Usage: MSD_PER_REGIONDescription: Set up the calculation of the MSD for each defined region.
- REF0_FILENAME
Type: string
Usage: REF0_FILENAMEDescription: Specify the filename where the initial reference configuration is stored.