MSD

Loads an external trajectory file and performs analysis on the loaded snapshots. [Edit on GitHub]

Subsections

• DEFINE_REGION

Keywords

• SECTION_PARAMETERS

• DISPLACED_ATOM

• DISPLACEMENT_TOL

• MSD_PER_KIND

• MSD_PER_MOLKIND

• MSD_PER_REGION

• REF0_FILENAME

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: &MSD T

controls the activation of core-level spectroscopy simulations [Edit on GitHub]

DISPLACED_ATOM: logical = F

Lone keyword: T

Usage: DISPLACED_ATOM

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: real = 0.00000000E+000 [bohr]

Usage: DISPLACEMENT_TOL real

Lower limit to define displaced atoms [Edit on GitHub]

MSD_PER_KIND: logical = F

Lone keyword: T

Usage: MSD_PER_KIND

Set up the calculation of the MSD for each atomic kind [Edit on GitHub]

MSD_PER_MOLKIND: logical = F

Lone keyword: T

Usage: 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. [Edit on GitHub]

MSD_PER_REGION: logical = F

Lone keyword: T

Usage: MSD_PER_REGION

Set up the calculation of the MSD for each defined region. [Edit on GitHub]

REF0_FILENAME: string

Usage: REF0_FILENAME

Specify the filename where the initial reference configuration is stored. [Edit on GitHub]