| Specifies the filename that contains the molecular connectivity.
|
| This required keyword expects a string |
| variants: CONN_FILE |
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 expects a keyword. Default value: GENERATE
|
| valid keywords: 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 sytem.
GENERATE : Use a simple distance criteria. (Look at keyword BONDPARM)
OFF : Do not generate molecules. (Use 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)
|
| variants: CONNECTIVITY |
EXCLUDE_VDW |
|
| EXCLUDE_VDW (1-2||1-3||1-4)
|
| Specifies which kind of Van der Waals interaction to skip.
|
| This optional keyword expects a keyword. Default value: 1-3
|
| valid keywords: 1-2, 1-3, 1-4 |
EXCLUDE_EI |
|
| EXCLUDE_EI (1-2||1-3||1-4)
|
| Specifies which kind of Electrostatic interaction to skip.
|
| This optional keyword expects a keyword. Default value: 1-3
|
| valid keywords: 1-2, 1-3, 1-4 |
CENTER_COORDINATES |
|
| CENTER_COORDINATES logical
|
| Center the molecules in the computational box.
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
MULTIPLE_UNIT_CELL |
|
| MULTIPLE_UNIT_CELL 1 1 1
|
| Specifies the numbers of repetition in space (X, Y, Z) of the defined cell, assuming it as a unit cell. This keyword affects only the coordinates specification. The same keyword in SUBSYS%CELL%MULTIPLE_UNIT_CELL should be modified in order to affect the cell specification.
|
| This optional keyword expects precisely 3 integers. Default value: 1 1 1
|