BUCK4RANGES
Section can be repeated.
This section specifies the input parameters for the Buckingham 4-ranges potential type.
Range |
Functional Form |
|---|---|
\( r < r_1 \) |
\( V(r) = A\exp(-Br) \) |
\( r_1 \leq r < r_2 \) |
\( V(r) = \sum_n \operatorname{POLY1}(n)r_n \) |
\( r_2 \leq r < r_3 \) |
\( V(r) = \sum_n \operatorname{POLY2}(n)r_n \) |
\( r \geq r_3 \) |
\( V(r) = -C/r_6 \) |
Keywords
Keyword descriptions
- A: real = [K_e]
Usage: A {real}
Defines the A parameter of the Buckingham potential [Edit on GitHub]
- ATOMS: string[2]
Usage: ATOMS {KIND1} {KIND2}
Defines the atomic kind involved in the nonbond potential [Edit on GitHub]
- B: real = [angstrom^-1]
Usage: B {real}
Defines the B parameter of the Buckingham potential [Edit on GitHub]
- C: real = [angstrom^6*K_e]
Usage: C {real}
Defines the C parameter of the Buckingham potential [Edit on GitHub]
- POLY1: real = [K_e]
Keyword can be repeated.
Usage: POLY1 C1 C2 C3 ..
Coefficients of the polynomial used in the second range This keyword can be repeated several times. [Edit on GitHub]
- POLY2: real = [K_e]
Keyword can be repeated.
Usage: POLY1 C1 C2 C3 ..
Coefficients of the polynomial used in the third range This keyword can be repeated several times. [Edit on GitHub]
- R1: real = [angstrom]
Usage: R1 {real}
Defines the upper bound of the first range [Edit on GitHub]
- R2: real = [angstrom]
Usage: R2 {real}
Defines the upper bound of the second range [Edit on GitHub]
- R3: real = [angstrom]
Usage: R3 {real}
Defines the upper bound of the third range [Edit on GitHub]
- RCUT: real = 1.00000000E+001 [angstrom]
Usage: RCUT {real}
Defines the cutoff parameter of the Buckingham potential [Edit on GitHub]
- RMAX: real = [angstrom]
Usage: RMAX {real}
Defines the upper bound of the potential. If not set the range is the full range generate by the spline [Edit on GitHub]
- RMIN: real = [angstrom]
Usage: RMIN {real}
Defines the lower bound of the potential. If not set the range is the full range generate by the spline [Edit on GitHub]