Section MOLECULE

• Specify information about the connectivity of single molecules

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / TOPOLOGY / MOL_SET / MOLECULE

• This section can be repeated and cannot be optional.

• Subsections

  • none

• Keywords

  • CONN_FILE_FORMAT
  • CONN_FILE_NAME
  • NMOL

• Keyword descriptions

  CONN_FILE_FORMAT
  	CONN_FILE_FORMAT (PSF|UPSF|MOL_SET|GENERATE|OFF|G87|G96|AMBER)
  	Ways to determine and generate a molecules. Default is to use GENERATE
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: PSF
  	List of valid keywords: AMBER Use AMBER topology file for reading connectivity (compatible starting from AMBER V.7) G87 Use GROMOS G87 topology file. G96 Use GROMOS G96 topology file. GENERATE Use a simple distance criteria. (Look at keyword BONDPARM) MOL_SET Use multiple PSF (for now...) files to generate the whole sytem. OFF Do not generate molecules. (Use for QS or ill defined systems) PSF Use a PSF file to determine the connectivity. (support standard CHARMM/XPLOR and EXT CHARMM) UPSF Read a PSF file in an unformatted way (useful for not so standard PSF).
  	Alias names for this keyword: CONNECTIVITY

  CONN_FILE_NAME
  	CONN_FILE_NAME <FILENAME>
  	Specifies the filename that contains the molecular connectivity.
  	This required keyword cannot be repeated and it expects precisely one string.
  	Alias names for this keyword: CONN_FILE

  NMOL
  	NMOL {INTEGER}
  	number of molecules
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1