# 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 <LOGICAL>

  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 <LOGICAL>

  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 <LOGICAL>

  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 <LOGICAL>

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

REF0_FILENAME: string

  Usage: REF0_FILENAME <CHARACTER>

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