BUCK4RANGES
Section can be repeated.
This section specifies the input parameters for the Buckingham 4-ranges potential type. Functional form:
- V(r) = AEXP(-Br) for r < r1
- V(r) = Sum_n POLY1(n)*rn for r1 ≤ r < r2
- V(r) = Sum_n POLY2(n)*rn for r2 ≤ r < r3
- V(r) = -C/r6 for r ≥ r3
Keywords
Keyword descriptions
- A: real
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
Usage: B {real}
Defines the B parameter of the Buckingham potential [Edit on GitHub]
- C: real
Usage: C {real}
Defines the C parameter of the Buckingham potential [Edit on GitHub]
- POLY1: real
Keyword can be repeated.
Usage: POLY1 C1 C2 C3 ..
Coefficients of the polynomial used in the second rangeThis keyword can be repeated several times. [Edit on GitHub]
- POLY2: real
Keyword can be repeated.
Usage: POLY1 C1 C2 C3 ..
Coefficients of the polynomial used in the third rangeThis keyword can be repeated several times. [Edit on GitHub]
- R1: real
Usage: R1 {real}
Defines the upper bound of the first range [Edit on GitHub]
- R2: real
Usage: R2 {real}
Defines the upper bound of the second range [Edit on GitHub]
- R3: real
Usage: R3 {real}
Defines the upper bound of the third range [Edit on GitHub]
- RCUT: real = 1.00000000E+001
Usage: RCUT {real}
Defines the cutoff parameter of the Buckingham potential [Edit on GitHub]
- RMAX: real
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
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]