Forcefield :: LJ_Q_Cut

Forcefield :: LJ_Q_Cut

The standard 12-6-1 Lennard-Jones + Eletrostatic potential with a spherical cut off.

Forcefield Create Format:

  LJ_Q_Cut 

Force Field Parameters

• Episilon
• Sigma
• Charge
• R-Min

Forcefield Definition Block Format:

  (Atom Type) (Epsilon) (Sigma) (Charge) (r-Minimum value) 
  (Atom Type1) (Atom Type2)  (Epsilon) (Charge) (r-Minimum value)                             

   LJRCut (Distance Cutoff)
   QRCut (Distance Cutoff)

Forcefield Definition Example:

forcefield 1
  1  1.0 1.0 -0.40 0.5 
  2  1.5 2.0  0.40 0.5
end_forcefield                           

forcefield 1
  1 1  1.0 1.0 -0.8 0.5 
  1 2  1.0 1.5 0.2 0.5
  2 2  1.5 2.0 0.6 0.5
end_forcefield                           

If two atom types are given this will set only this single pair interaction to this value where as if only one type is given all pair interactions with this type will be set using the Lorentz-Berthlot mixing rules.