Scine::Swoose  2.1.0
This is the SCINE module Swoose.
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Pages
Scine::MolecularMechanics::LennardJones Class Reference

Class treating a non-bonded van der Waals interaction with a LJ potential, based solely on the bond length. (i.e. in 1 dimension) More...

#include <LennardJones.h>

Collaboration diagram for Scine::MolecularMechanics::LennardJones:
Collaboration graph

Public Member Functions

 LennardJones (double aij, double bij)
 Constructor with the a and b coefficients of the LJ potential according to the formulation at http://ambermd.org/vdwequation.pdf (visited 2021-02-09).
 
 LennardJones ()
 Constructor without arguments sets both parameters to zero and records that no parameters are available for this bond, hence throwing an exception if getInteraction() is called. This will not throw any error if the corresponding LJ term is disabled (e.g., in a QM/MM calculation).
 
bool hasParameters () const
 Returns whether parameters are available for this LJ.
 
Utils::AutomaticDifferentiation::Second1D getInteraction (double distance) const
 Evaluates the energy and its derivatives for one LJ term.
 

Detailed Description

Class treating a non-bonded van der Waals interaction with a LJ potential, based solely on the bond length. (i.e. in 1 dimension)


The documentation for this class was generated from the following files: