SR_CUTOFF

Section can be repeated.

Section for failsafe short range cutoffs for the NNPs, if the distance between solvent and specified solute element becomes smaller than the given cutoff, an artifical repulsive potential is introduced. Note this is only meant to prevent such configurations, not to physically sample them. [Edit on GitHub]

Keywords

ELEMENT
RADIUS

Keyword descriptions

ELEMENT: string = none : Solute element for which the short range cutoff is in effect [Edit on GitHub]

RADIUS: real = 0.00000000E+000 [angstrom]: Short range cutoff in Angstrom, below this cutoff, the energy is replaced by a sizable positive value plus a 1/r**2 term to guide particles away from each other. [Edit on GitHub]