The CP2K project : input section GOODWIN

Section GOODWIN

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%QMMM%FORCEFIELD%NONBONDED14%GOODWIN.

This section specifies the input parameters for GOODWIN potential type.Functional form: V(r) = EXP(M*(-(r/DC)**MC+(D/DC)**MC))*VR0*(D/r)**M. 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
VR0
VR0 {real}
Defines the VR0 parameter of the Goodwin potential
This required keyword expects a real. Default unit: [K_e].
D
D {real}
Defines the D parameter of the Goodwin potential
This required keyword expects a real. Default unit: [angstrom].
DC
DC {real}
Defines the DC parameter of the Goodwin potential
This required keyword expects a real. Default unit: [angstrom].
M
M {real}
Defines the M parameter of the Goodwin potential
This required keyword expects an integer
MC
MC {real}
Defines the MC parameter of the Goodwin potential
This required keyword expects an integer
RCUT
RCUT {real}
Defines the cutoff parameter of the Goodwin 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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