The CP2K project : input section BUCKMORSE

Section BUCKMORSE

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%MM%FORCEFIELD%NONBONDED%BUCKMORSE.

This section specifies the input parameters for Buckingham plus Morse potential type Functional Form: V(r) = F0*(B1+B2)*EXP([A1+A2-r]/[B1+B2])-C/r^6+D*{EXP[-2*beta*(r-R0)]-2*EXP[-beta*(r-R0)]}. This section can be repeated and can not be optional.

This section cites following reference: [Yamada2000]

Subsections

None

Section keywords

Keyword descriptions

ATOMS
ATOMS {KIND1} {KIND2}
Defines the atomic kind involved in the nonbond potential
This required keyword expects precisely 2 words
F0
F0 {real}
Defines the f0 parameter of Buckingham+Morse potential
This required keyword expects a real. Default unit: [angstrom^-1K_e].
A1
A1 {real}
Defines the A1 parameter of Buckingham+Morse potential
This required keyword expects a real. Default unit: [angstrom].
A2
A2 {real}
Defines the A2 parameter of Buckingham+Morse potential
This required keyword expects a real. Default unit: [angstrom].
B1
B1 {real}
Defines the B1 parameter of Buckingham+Morse potential
This required keyword expects a real. Default unit: [angstrom].
B2
B2 {real}
Defines the B2 parameter of Buckingham+Morse potential
This required keyword expects a real. Default unit: [angstrom].
C
C {real}
Defines the C parameter of Buckingham+Morse potential
This required keyword expects a real. Default unit: [angstrom^6K_e].
D
D {real}
Defines the amplitude for the Morse part
This required keyword expects a real. Default unit: [K_e].
R0
R0 {real}
Defines the equilibrium distance for the Morse part
This required keyword expects a real. Default unit: [angstrom].
BETA
Beta {real}
Defines the width for the Morse part
This required keyword expects a real. Default unit: [angstrom^-1].
RCUT
RCUT {real}
Defines the cutoff parameter of the Buckingham potential
This optional keyword expects a real. Default unit: [angstrom], default value: 1.0000000000000000E+01 angstrom
RMIN
RMIN {real}
Defines the lower bound of the potential. If not set the range is the full range generate by the spline
This required keyword expects a real. Default unit: [angstrom].
RMAX
RMAX {real}
Defines the upper bound of the potential. If not set the range is the full range generate by the spline
This required keyword expects a real. Default unit: [angstrom].


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