DUMP_PDB

controls the dumping of the PDB at the starting geometry [Edit on GitHub]

Subsections

• EACH

Keywords

• SECTION_PARAMETERS

• ADD_LAST

• CHARGE_BETA

• CHARGE_EXTENDED

• CHARGE_OCCUP

• COMMON_ITERATION_LEVELS

• FILENAME

• LOG_PRINT_KEY

• __CONTROL_VAL

Keyword descriptions

SECTION_PARAMETERS

Type: enum
Default: DEBUG
Lone keyword: SILENT
Usage: silent

Description: Level starting at which this property is printed. Printing is activated when the GLOBAL/PRINT_LEVEL of a task is higher than or equal to the level as specified here; to override this comparison, use ON to always print or OFF to never print. Explicitly giving the section without a level or ON or OFF is treated as if SILENT is specified, whereas omitting the section is treated implicitly using the default value. [Edit on GitHub]

Valid values:

• ON

• OFF

• SILENT

• LOW

• MEDIUM

• HIGH

• DEBUG

ADD_LAST

Type: enum
Default: NO
Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

Description: 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]

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

CHARGE_BETA

Type: logical
Default: F
Aliases: CHARGE_B
Lone keyword: T
Usage: CHARGE_BETA logical

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

CHARGE_EXTENDED

Type: logical
Default: F
Lone keyword: T
Usage: CHARGE_EXTENDED logical

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

CHARGE_OCCUP

Type: logical
Default: F
Aliases: CHARGE_O
Lone keyword: T
Usage: CHARGE_OCCUP logical

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

COMMON_ITERATION_LEVELS

Type: integer
Default: 0
Usage: COMMON_ITERATION_LEVELS <INTEGER>

Description: How many iteration levels should be written in the same file (no extra information about the actual iteration level is written to the file). Set to 0 to use the current iteration level, 1 to use the next level, …, in the stack of iteration levels (printed by setting the GLOBAL/ITER_LEVEL_VERBOSITY to STACK). [Edit on GitHub]

FILENAME

Type: string
Default: dump
Value must be double-quoted if followed by inline comments.
Usage: FILENAME ./filename

Description: Controls part of the filename for output.

• Use __STD_OUT__ (exactly as written here) for the screen or standard logger (stdout).

• Use filename to obtain projectname-filename with projectname defined by &GLOBAL/PROJECT_NAME.

• Use ./filename to get a filename with a middle name (if present), iteration numbers and extension always added to the filename.

• Use =filename to get filename always exactly as typed, but please note that this can lead to clashes of filenames. [Edit on GitHub]

LOG_PRINT_KEY

Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEY <LOGICAL>

Description: 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]

__CONTROL_VAL

Type: integer
Default: 8

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