| Create molecules names and definition. Can be used to override the molecules specifications of a possible input connectivity or to create molecules specifications for file types as XYZ, missing of molecules definitions.
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
BONDPARM |
|
| BONDPARM (COVALENT||VDW)
|
| Used in conjunction with BONDPARM_FACTOR to help determine wheather there is bonding between two atoms based on a distance criteria. Can use covalent radii information or VDW radii information
|
| This optional keyword expects a keyword. Default value: COVALENT
|
| valid keywords: COVALENT, VDW |
BONDPARM_FACTOR |
|
| bondparm_factor {real}
|
| Used in conjunction with BONDPARM to help determine wheather there is bonding between two atoms based on a distance criteria.
|
| This optional keyword expects a real. Default value: 1.1000000000000001E+00
|
BONDLENGTH_MAX |
|
| BONDLENGTH_MAX
| Maximum distance to generate neighbor lists to build connectivity
| | This optional keyword expects a real. Default unit: [angstrom], default value: 2.9999999999999996E+00
angstrom | BONDLENGTH_MIN |
| | BONDLENGTH_MIN
| Minimum distance to generate neighbor lists to build connectivity
| | This optional keyword expects a real. Default unit: [angstrom], default value: 1.0000000000000000E-02
angstrom | | |