Epsilon

class Epsilon : public feasst::ModelParam

The epsilon parameter is named “epsilon” in the particle file Site Properties. The epsilon parameter has the default combining rule: \( \epsilon_{ij} = \sqrt{\epsilon_i \epsilon_j} \)

class Sigma : public feasst::ModelParam

The sigma parameter is named “sigma” in the particle file Site Properties. The sigma parameter has the default combining rule:

\( \sigma_{ij} = \left\{ \begin{array}{lr} 0 & : \sigma_i \sigma_j = 0 \\ 0.5(\sigma_i + \sigma_j) & : \sigma_i\sigma_j \neq 0 \end{array} \right. \)

class CutOff : public feasst::ModelParam

The cut off parameter is named “cutoff” in the particle file Site Properties. The cut off parameter has the default combining rule:

\( r_{c,ij} = \left\{ \begin{array}{lr} 0 & : r_{c,i} r_{c,j} = 0 \\ 0.5(r_{c,i} + r_{c,j}) & : r_{c,i}r_{c,j} \neq 0 \end{array} \right. \)

class Charge : public feasst::ModelParam

The charge parameter is named “charge” in the particle file Site Properties. The charge parameter, q, has the default combining rule: \( q_{ij} = q_i q_j \)

class ModelParams : public feasst::PropertiedEntity

Container for all model parameters.