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 T
Description: controls the activation of core-level spectroscopy simulations [Edit on GitHub]
DISPLACED_ATOM
Type: logical
Default: F
Lone keyword: T
Usage: DISPLACED_ATOM
Description: Identify the atoms that moved from their initial position of a distance larger than a given tolerance (see msd%displacement_tol). [Edit on GitHub]
DISPLACEMENT_TOL
Type: real
Default: 0.00000000E+000 [bohr]
Usage: DISPLACEMENT_TOL real
Description: Lower limit to define displaced atoms [Edit on GitHub]
MSD_PER_KIND
Type: logical
Default: F
Lone keyword: T
Usage: MSD_PER_KIND
Description: Set up the calculation of the MSD for each atomic kind [Edit on GitHub]
MSD_PER_MOLKIND
Type: logical
Default: F
Lone keyword: T
Usage: MSD_PER_MOLKIND
Description: Set up the calculation of the MSD for each molecule kind. The position of the center of mass of the molecule is considered. [Edit on GitHub]
MSD_PER_REGION
Type: logical
Default: F
Lone keyword: T
Usage: MSD_PER_REGION
Description: Set up the calculation of the MSD for each defined region. [Edit on GitHub]
REF0_FILENAME
Type: string
Usage: REF0_FILENAME
Description: Specify the filename where the initial reference configuration is stored. [Edit on GitHub]