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 |
F0 |
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| F0 {real}
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| Defines the f0 parameter of Buckingham+Morse potential
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| This required keyword expects a real. Default unit: [angstrom^-1K_e]. |
A1 |
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| A1 {real}
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| Defines the A1 parameter of Buckingham+Morse potential
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| This required keyword expects a real. Default unit: [angstrom]. |
A2 |
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| A2 {real}
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| Defines the A2 parameter of Buckingham+Morse potential
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| This required keyword expects a real. Default unit: [angstrom]. |
B1 |
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| B1 {real}
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| Defines the B1 parameter of Buckingham+Morse potential
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| This required keyword expects a real. Default unit: [angstrom]. |
B2 |
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| B2 {real}
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| Defines the B2 parameter of Buckingham+Morse potential
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| This required keyword expects a real. Default unit: [angstrom]. |
C |
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| C {real}
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| Defines the C parameter of Buckingham+Morse potential
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| This required keyword expects a real. Default unit: [angstrom^6K_e]. |
D |
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| D {real}
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| Defines the amplitude for the Morse part
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| This required keyword expects a real. Default unit: [K_e]. |
R0 |
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| R0 {real}
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| Defines the equilibrium distance for the Morse part
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| This required keyword expects a real. Default unit: [angstrom]. |
BETA |
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| Beta {real}
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| Defines the width for the Morse part
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| This required keyword expects a real. Default unit: [angstrom^-1]. |
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]. |