OutOfPlaneSite
¶
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class OutOfPlaneSite : public OpenMM::VirtualSite¶
This is a VirtualSite that computes the particle location based on three other particles’ locations. If r1 is the location of particle 1, r12 is the vector from particle 1 to particle 2, and r13 is the vector from particle 1 to particle 3, then the virtual site location is given by
r1 + w12r12 + w13r13 + wcross(r12 x r13)
The three weight factors are user-specified. This allows the virtual site location to be out of the plane of the three particles. Note that while w12 and w13 are unitless, wcross has units of inverse distance.
Public Functions
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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
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double getWeight12() const¶
Get the weight factor for the vector from particle1 to particle2.
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double getWeight13() const¶
Get the weight factor for the vector from particle1 to particle3.
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double getWeightCross() const¶
Get the weight factor for the cross product.
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OutOfPlaneSite(int particle1, int particle2, int particle3, double weight12, double weight13, double weightCross)¶