OutOfPlaneSite
¶

class OutOfPlaneSite : public OpenMM::VirtualSite¶
This is a VirtualSite that computes the particle location based on three other particles’ locations. If r_{1} is the location of particle 1, r_{12} is the vector from particle 1 to particle 2, and r_{13} is the vector from particle 1 to particle 3, then the virtual site location is given by
r_{1} + w_{12}r_{12} + w_{13}r_{13} + w_{cross}(r_{12} x r_{13})
The three weight factors are userspecified. This allows the virtual site location to be out of the plane of the three particles. Note that while w_{12} and w_{13} are unitless, w_{cross} has units of inverse distance.
Public Functions

OutOfPlaneSite(int particle1, int particle2, int particle3, double weight12, double weight13, double weightCross)¶
Create a new OutOfPlaneSite virtual site.
 Parameters
particle1 – the index of the first particle
particle2 – the index of the second particle
particle3 – the index of the third particle
weight12 – the weight factor for the vector from particle1 to particle2
weight13 – the weight factor for the vector from particle1 to particle3
weightCross – the weight factor for the cross product

double getWeight12() const¶
Get the weight factor for the vector from particle1 to particle2.

double getWeight13() const¶
Get the weight factor for the vector from particle1 to particle3.

double getWeightCross() const¶
Get the weight factor for the cross product.

OutOfPlaneSite(int particle1, int particle2, int particle3, double weight12, double weight13, double weightCross)¶