CENTROID_POS

Controls the output of the centroid’s position [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS: enum = LOW

Lone keyword: SILENT

Usage: silent

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

Level starting at which this property is printed [Edit on GitHub]

ADD_LAST: enum = NO

Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

Valid values:

  • NO Do not mark last iteration specifically

  • NUMERIC Mark last iteration with its iteration number

  • SYMBOLIC Mark last iteration with lowercase letter l

If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step. [Edit on GitHub]

CHARGE_BETA: logical = F

Aliases: CHARGE_B

Lone keyword: T

Usage: CHARGE_BETA logical

Write the MM charges to the BETA field of the PDB file [Edit on GitHub]

CHARGE_EXTENDED: logical = F

Lone keyword: T

Usage: CHARGE_EXTENDED logical

Write the MM charges to the very last field of the PDB file (starting from column 81) [Edit on GitHub]

CHARGE_OCCUP: logical = F

Aliases: CHARGE_O

Lone keyword: T

Usage: CHARGE_OCCUP logical

Write the MM charges to the OCCUP field of the PDB file [Edit on GitHub]

COMMON_ITERATION_LEVELS: integer = 1

Usage: COMMON_ITERATION_LEVELS

How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file) [Edit on GitHub]

FILENAME: string

Usage: FILENAME ./filename

controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames. [Edit on GitHub]

FORMAT: enum = XMOL

Usage: FORMAT (ATOMIC|DCD|PDB|XMOL|XYZ)

Valid values:

  • ATOMIC Write only the coordinates X,Y,Z without element symbols to a formatted file

  • DCD Write the coordinates (no element labels) and the cell information to a binary file

  • DCD_ALIGNED_CELL Like DCD, but the dumped coordinates refer to an aligned cell following the common convention: the cell vector a is aligned with the x axis and the cell vector b lies in the xy plane. This allows the reconstruction of scaled coordinates from the DCD data only.

  • PDB Write the atomic information in PDB format to a formatted file

  • XMOL Mostly known as XYZ format, provides in a formatted file: element_symbol X Y Z

  • XYZ Alias name for XMOL

Output file format for the positions of centroid [Edit on GitHub]

LOG_PRINT_KEY: logical = F

Lone keyword: T

Usage: LOG_PRINT_KEY

This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written) [Edit on GitHub]

PRINT_ATOM_KIND: logical = F

Lone keyword: T

Usage: PRINT_ELEMENT_NAME logical

Write the atom kind given in the subsys section instead of the element symbol. Only valid for the XMOL format. [Edit on GitHub]

UNIT: string = angstrom

Usage: UNIT angstrom

Specify the unit of measurement for the quantity in output. All available CP2K units can be used. [Edit on GitHub]

__CONTROL_VAL: integer = 8

hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]