Scine::Swoose
2.1.0
This is the SCINE module Swoose.
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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>
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. | |
Class treating a non-bonded van der Waals interaction with a LJ potential, based solely on the bond length. (i.e. in 1 dimension)