OutOfPlaneSite¶
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class
OpenMM
::
OutOfPlaneSite
¶ 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 byr1 + w12 r12 + w13 r13 + 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.
Methods
Create a new
OutOfPlaneSite
virtual site.Get the weight factor for the vector from particle1 to particle2.
Get the weight factor for the vector from particle1 to particle3.
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)¶ 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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