# MOLECULE

Section can be repeated.

Specify information about the connectivity of single molecules [Edit on GitHub]

## Keywords

- CONN_FILE_FORMAT

- CONN_FILE_NAME

- NMOL

## Keyword descriptions

CONN_FILE_FORMAT: enum = PSF

  Aliases: CONNECTIVITY

  Usage: CONN_FILE_FORMAT (PSF|UPSF|MOL_SET|GENERATE|OFF|G87|G96|AMBER|USER)

  Valid values:

  - `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).

  - `MOL_SET` Use multiple PSF (for now…) files to generate the whole system.

  - `GENERATE` Use a simple distance criteria. (Look at keyword BONDPARM)

  - `OFF` Do not generate molecules. (e.g. for QS or ill defined systems)

  - `G87` Use GROMOS G87 topology file.

  - `G96` Use GROMOS G96 topology file.

  - `AMBER` Use AMBER topology file for reading connectivity (compatible starting from AMBER V.7)

  - `USER` Allows the definition of molecules and residues based on the 5th and 6th column of the COORD section. This option can be handy for the definition of molecules with QS or to save memory in the case of very large systems (use PARA_RES off).

  Ways to determine and generate a molecules. Default is to use GENERATE [Edit on GitHub]

CONN_FILE_NAME: string

  Aliases: CONN_FILE

  Usage: CONN_FILE_NAME <FILENAME>

  Specifies the filename that contains the molecular connectivity. [Edit on GitHub]

NMOL: integer = 1

  Usage: NMOL {integer}

  number of molecules [Edit on GitHub]