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tsoc
openmm
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03a0e9d2
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03a0e9d2
authored
Sep 02, 2015
by
peastman
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Added documentation for CustomCentroidBondForce
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docs-source/usersguide/theory.rst
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docs-source/usersguide/theory.rst
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03a0e9d2
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@@ -861,6 +861,28 @@ Parameters may be specified in two ways:
* Per-bond parameters are defined by specifying a value for each bond.
CustomCentroidBondForce
***********************
CustomCentroidBondForce is very similar to CustomCompoundBondForce, but instead
of creating bonds between individual particles, the bonds are between the
centers of groups of particles. This is useful for purposes such as restraining
the distance between two molecules or pinning the center of mass of a single
molecule.
The first step in computing this force is to calculate the center position of
each defined group of particles. This is calculated as a weighted average of
the positions of all the particles in the group, with the weights being user
defined. The computation then proceeds exactly as with CustomCompoundBondForce,
but the energy of each "bond" is now calculated based on the centers of a set
of groups, rather than on the positions of individual particles.
This class supports all the same function types and features as
CustomCompoundBondForce. In fact, any interaction that could be implemented
with CustomCompoundBondForce can also be implemented with this class, simply by
defining each group to contain only a single atom.
CustomManyParticleForce
***********************
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