LennardJonesCutShift

class LennardJonesCutShift : public feasst::LennardJonesAlpha

The Lennard-Jones potential, $U_{L J}$ is described in LennardJonesAlpha. This class implements the cut and shifted (CS) version which ensures $U (r_{c}) = 0$ .

$U_{L J}^{C S} (r) = {\begin{array}{lr} U_{L J} (r) - U_{L J} (r_{c}) & : r < r_{c} \\ 0 & : r \geq r_{c} \end{array}$

For a Weeks-Chandler-Anderson (WCA) potential, use this class. The cutoffs are computed by LennardJonesCutShift::set_wca. Thus, one workflow is as follows:

auto wca = MakeLennardJonesCutShift(); ModelParams wca_params = configuration.model_params(); // copy model params wca->set_wca(type1, type2, wca_params); // set cutoff wca->precompute(wca_params); // compute shifts, etc auto potential = MakePotential(wca); potential->set(wca_params); // use wca_params.