| Specify the minimum value of the distance interval that brackets the value of emax_spline.
|
| This optional keyword expects a real. Default unit: [angstrom], default value: 4.7625948773100002E-01
angstrom |
RCUT_NB |
|
| RCUT_NB {real}
|
| Cutoff radius for nonbonded interactions. This value overrides the value specified in the potential definition and is global for all potentials.
|
| This optional keyword expects a real. Default unit: [angstrom], default value: -1.0000000000000000E+00
angstrom |
EMAX_SPLINE |
|
| EMAX_SPLINE
| Specify the maximum value of the potential up to which splines will be constructed
| | This optional keyword expects a real. Default unit: [hartree], default value: 5.0000000000000000E-01
hartree | EMAX_ACCURACY |
| | 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
| | This optional keyword expects a real. Default unit: [hartree], default value: 2.0000000000000000E-02
hartree | EPS_SPLINE |
| | 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)
| | This optional keyword expects a real. Default unit: [hartree], default value: 9.9999999999999995E-08
hartree | UNIQUE_SPLINE |
| | UNIQUE_SPLINE
| For few potentials (Lennard-Jones) one global optimal spline is generated instead of different optimal splines for each kind of potential
| | This optional keyword expects a logical | | This keyword behaves as a switch T
. Default value: F
| | | | |