ATOMS |
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| ATOMS {KIND1} {KIND2}
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| Defines the atomic kind involved in the nonbond potential
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| This required keyword expects precisely 2 words |
A |
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| A {real}
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| Defines the A parameter of the Buckingham potential
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| This required keyword expects a real. Default unit: [K_e]. |
B |
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| B {real}
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| Defines the B parameter of the Buckingham potential
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| This required keyword expects a real. Default unit: [angstrom^-1]. |
C |
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| C {real}
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| Defines the C parameter of the Buckingham potential
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| This required keyword expects a real. Default unit: [angstrom^6K_e]. |
R1 |
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| R1 {real}
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| Defines the upper bound of the first range
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| This required keyword expects a real. Default unit: [angstrom]. |
R2 |
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| R2 {real}
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| Defines the upper bound of the second range
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| This required keyword expects a real. Default unit: [angstrom]. |
R3 |
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| R3 {real}
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| Defines the upper bound of the third range
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| This required keyword expects a real. Default unit: [angstrom]. |
POLY1 |
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| POLY1 C1 C2 C3 ..
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| Coefficients of the polynomial used in the second rangeThis keyword can be repeated several times.
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| This optional keyword expects a list of reals, and may repeat. Default unit: [K_e]. |
POLY2 |
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| POLY1 C1 C2 C3 ..
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| Coefficients of the polynomial used in the third rangeThis keyword can be repeated several times.
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| This optional keyword expects a list of reals, and may repeat. Default unit: [K_e]. |
RCUT |
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| RCUT {real}
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| Defines the cutoff parameter of the Buckingham potential
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| This optional keyword expects a real. Default unit: [angstrom], default value: 1.0000000000000000E+01
angstrom |
RMIN |
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| RMIN {real}
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| Defines the lower bound of the potential. If not set the range is the full range generate by the spline
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| This required keyword expects a real. Default unit: [angstrom]. |
RMAX |
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| RMAX {real}
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| Defines the upper bound of the potential. If not set the range is the full range generate by the spline
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| This required keyword expects a real. Default unit: [angstrom]. |