CENTRAL_ATOM |
|
| CENTRAL_ATOM {integer}
|
| Specifies the central atom.
|
| This required keyword expects an integer |
INNER_ATOMS |
|
| INNER_ATOMS {integer} {integer} .. {integer}
|
| Specifies the list of atoms that should remain close to the central atom.
|
| This required keyword expects a list of integers |
OUTER_ATOMS |
|
| OUTER_ATOMS {integer} {integer} .. {integer}
|
| Specifies the list of atoms that should remain far from the central atom.
|
| This required keyword expects a list of integers |
INNER_RADIUS |
|
| INNER_RADIUS {real}
|
| radius of the inner wall
|
| This required keyword expects a real. Default unit: [angstrom]. |
OUTER_RADIUS |
|
| OUTER_RADIUS {real}
|
| radius of the outer wall
|
| This required keyword expects a real. Default unit: [angstrom]. |
STRENGTH |
|
| STRENGTH 1.0
|
| Sets the force constant of the repulsive harmonic potential
|
| This optional keyword expects a real. Default value: 1.0000000000000000E+00
|
BIAS |
|
| BIAS F
|
| If a bias potential counter-acting the weight term should be applied (recommended).
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: T
|
TEMPERATURE |
|
| TEMPERATURE 300
|
| Sets the temperature parameter that is used in the baising potential.It is recommended to use the actual simulation temperature
|
| This optional keyword expects a real. Default unit: [K], default value: 9.4732394370883182E+07
K |
SMOOTH_WIDTH |
|
| SMOOTH_WIDTH 0.2
|
| Sets the width of the smooth counting function.
|
| This optional keyword expects a real. Default unit: [angstrom], default value: 1.0583544171800002E-02
angstrom |