| ATOMS |
|
| ATOMS {KIND1} {KIND2}
|
| Defines the atomic kind involved in the nonbond potential
|
| This required keyword expects precisely 2 words |
| F0 |
|
| F0 {real}
|
| Defines the f0 parameter of Buckingham+Morse potential
|
| This required keyword expects a real. Default unit: [angstrom^-1K_e]. |
| A1 |
|
| A1 {real}
|
| Defines the A1 parameter of Buckingham+Morse potential
|
| This required keyword expects a real. Default unit: [angstrom]. |
| A2 |
|
| A2 {real}
|
| Defines the A2 parameter of Buckingham+Morse potential
|
| This required keyword expects a real. Default unit: [angstrom]. |
| B1 |
|
| B1 {real}
|
| Defines the B1 parameter of Buckingham+Morse potential
|
| This required keyword expects a real. Default unit: [angstrom]. |
| B2 |
|
| B2 {real}
|
| Defines the B2 parameter of Buckingham+Morse potential
|
| This required keyword expects a real. Default unit: [angstrom]. |
| C |
|
| C {real}
|
| Defines the C parameter of Buckingham+Morse potential
|
| This required keyword expects a real. Default unit: [angstrom^6K_e]. |
| D |
|
| D {real}
|
| Defines the amplitude for the Morse part
|
| This required keyword expects a real. Default unit: [K_e]. |
| R0 |
|
| R0 {real}
|
| Defines the equilibrium distance for the Morse part
|
| This required keyword expects a real. Default unit: [angstrom]. |
| BETA |
|
| Beta {real}
|
| Defines the width for the Morse part
|
| This required keyword expects a real. Default unit: [angstrom^-1]. |
| RCUT |
|
| RCUT {real}
|
| Defines the cutoff parameter of the Buckingham potential
|
| This optional keyword expects a real. Default unit: [angstrom], default value: 1.0000000000000000E+01
angstrom |
| RMIN |
|
| RMIN {real}
|
| Defines the lower bound of the potential. If not set the range is the full range generate by the spline
|
| This required keyword expects a real. Default unit: [angstrom]. |
| RMAX |
|
| RMAX {real}
|
| Defines the upper bound of the potential. If not set the range is the full range generate by the spline
|
| This required keyword expects a real. Default unit: [angstrom]. |