SPLINE

Section can be repeated.

specifies parameters to set up the splines used in the nonboned interactions (both pair body potential and many body potential) [Edit on GitHub]

Keywords

• EMAX_ACCURACY

• EMAX_SPLINE

• EPS_SPLINE

• NPOINTS

• R0_NB

• RCUT_NB

• UNIQUE_SPLINE

Keyword descriptions

EMAX_ACCURACY: real = 2.00000000E-002 [hartree]

Usage: EMAX_ACCURACY

Specify the maximum value of energy used to check the accuracy requested through EPS_SPLINE. Energy values larger than EMAX_ACCURACY generally do not satisfy the requested accuracy [Edit on GitHub]

EMAX_SPLINE: real = 5.00000000E-001 [hartree]

Usage: EMAX_SPLINE

Specify the maximum value of the potential up to which splines will be constructed [Edit on GitHub]

EPS_SPLINE: real = 1.00000000E-007 [hartree]

Usage: EPS_SPLINE

Specify the threshold for the choice of the number of points used in the splines (comparing the splined value with the analytically evaluated one) [Edit on GitHub]

NPOINTS: integer = -1

Usage: NPOINTS 1024

Override the default search for an accurate spline by specifying a fixed number of spline points. [Edit on GitHub]

R0_NB: real = 4.76259488E-001 [angstrom]

Usage: R0_NB

Specify the minimum value of the distance interval that brackets the value of emax_spline. [Edit on GitHub]

RCUT_NB: real = -1.00000000E+000 [angstrom]

Usage: RCUT_NB {real}

Cutoff radius for nonbonded interactions. This value overrides the value specified in the potential definition and is global for all potentials. [Edit on GitHub]

UNIQUE_SPLINE: logical = F

Lone keyword: T

Usage: UNIQUE_SPLINE

For few potentials (Lennard-Jones) one global optimal spline is generated instead of different optimal splines for each kind of potential [Edit on GitHub]