The CP2K project : input section BUCK4RANGES

Section BUCK4RANGES

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%MM%FORCEFIELD%NONBONDED%BUCK4RANGES.

This section specifies the input parameters for Buckingham 4 ranges potential type.Functional form: (rr3) V(r) = -C/r^6. This section can be repeated and can not be optional.

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
A
A {real}
Defines the A parameter of the Buckingham potential
This required keyword expects a real. Default unit: [K_e].
B
B {real}
Defines the B parameter of the Buckingham potential
This required keyword expects a real. Default unit: [angstrom^-1].
C
C {real}
Defines the C parameter of the Buckingham potential
This required keyword expects a real. Default unit: [angstrom^6K_e].
R1
R1 {real}
Defines the upper bound of the first range
This required keyword expects a real. Default unit: [angstrom].
R2
R2 {real}
Defines the upper bound of the second range
This required keyword expects a real. Default unit: [angstrom].
R3
R3 {real}
Defines the upper bound of the third range
This required keyword expects a real. Default unit: [angstrom].
POLY1
POLY1 C1 C2 C3 ..
Coefficients of the polynomial used in the second rangeThis keyword can be repeated several times.
This optional keyword expects a list of reals, and may repeat. Default unit: [K_e].
POLY2
POLY1 C1 C2 C3 ..
Coefficients of the polynomial used in the third rangeThis keyword can be repeated several times.
This optional keyword expects a list of reals, and may repeat. Default unit: [K_e].
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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