The CP2K project : input section LENNARD-JONES

Section LENNARD-JONES

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

This section specifies the input parameters for LENNARD-JONES potential type.Functional form: V(r) = 4.0 * EPSILON * [(SIGMA/r)^12-(SIGMA/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
EPSILON
EPSILON {real}
Defines the EPSILON parameter of the LJ potential
This required keyword expects a real. Default unit: [K_e].
SIGMA
SIGMA {real}
Defines the SIGMA parameter of the LJ potential
This required keyword expects a real. Default unit: [angstrom].
RCUT
RCUT {real}
Defines the cutoff parameter of the LJ 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].


Back to the CP2K homepage or the latest version of this manual