KIND |
|
| KIND HARMONIC
|
| Define the kind of Urey-Bradleypotential.
|
| This optional keyword expects a keyword. Default value: CHARMM
|
| valid keywords: HARMONIC : Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2
CHARMM : Functional Form (CHARMM|AMBER): K*(R-R0)^2
AMBER : Functional Form (CHARMM|AMBER): K*(R-R0)^2
G87 : Functional Form (HARMONIC|G87): 1/2*K*(R-R0)^2
G96 : Functional Form (G96): 1/4*K*(R-R0)^2
QUARTIC : Functional Form (QUARTIC): (1/2*K1+[1/3*K2+1/4*K3*|R-R0|]*|R-R0|)(R-R0)^2
MORSE : Functional Form (Morse): K1*[(1-exp(-K2*(R-R0)))**2-1])
CUBIC : Functional Form (Cubic): K*(R-R0)**2*(1+cs*(R-R0)+7/12*(cs**2*(R-R0)**2))
|
K |
|
| K {real}
|
| Defines the force constant of the potential. For QUARTIC potentials three numbers are expected.
|
| This required keyword expects a list of reals. Default unit: [bohr^-2hartree]. |
CS |
|
| CS {real}
|
| Defines the cubic stretch term.
|
| This optional keyword expects a real. Default unit: [bohr^-1], default value: 0.0000000000000000E+00
bohr^-1 |
R0 |
|
| R0 {real}
|
| Defines the equilibrium distance.
|
| This required keyword expects a real. Default unit: [bohr]. |