The two particles in the pair must be LennardJones particles. The form of the potential is
![\[ -\epsilon \left[ w_{rep} \left(\frac{r_{min}}{r}\right)^{12} - 2 w_{att} \left(\frac{r_{min}}{r}\right)^{6}\right] \]](form_20.png)
where 
is the depth of the well between the two particles, 
the sum of the particles' radii, 
the interparticle distance, and 
and 
the weights on the repulsive and attractive parts of the potential respectively; both weights are 1.0 by default.
The well depth is the geometric mean of the individual particles' well depths (as extracted by LennardJones::get_well_depth).
Note that because this score uses radii and well depths set in the particles themselves, the strength of the interaction cannot be changed for a particular pair of atoms (as is done in the CHARMM forcefield with the rarely-used NBFIX directive, for example). If the well depth or radius of a single particle is modifed, that will affect its interaction with all particles.
Public Member Functions | |
| double | get_attractive_weight () const |
| ContainersTemp | get_input_containers (const ParticlePair &p) const |
| ParticlesTemp | get_input_particles (const ParticlePair &p) const |
| ParticlesList | get_interacting_particles (const ParticlePair &p) const |
| bool | get_is_changed (const ParticlePair &p) const |
| double | get_repulsive_weight () const |
| IMP_PAIR_SCORE_BASE (LennardJonesPairScore) | |
| LennardJonesPairScore (SmoothingFunction *f) | |
| void | set_attractive_weight (double attractive_weight) |
| void | set_repulsive_weight (double repulsive_weight) |
