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tsoc
openmm
Commits
03a2eec0
Commit
03a2eec0
authored
Jun 16, 2017
by
Peter Eastman
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Added CustomCVForce to manual
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f803ce45
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docs-source/usersguide/theory.rst
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docs-source/usersguide/theory.rst
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03a2eec0
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@@ -1158,6 +1158,21 @@ specified in three ways:
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@@ -1158,6 +1158,21 @@ specified in three ways:
* Per-donor parameters are defined by specifying a value for each donor group.
* Per-donor parameters are defined by specifying a value for each donor group.
* Per-acceptor parameters are defined by specifying a value for each acceptor group.
* Per-acceptor parameters are defined by specifying a value for each acceptor group.
CustomCVForce
*************
CustomCVForce computes an energy as a function of "collective variables". A
collective variable may be any scalar valued function of the particle positions
and other parameters. Each one is defined by a :code:`Force` object, so any
function that can be defined via any force class (either standard or custom) can
be used as a collective variable. The energy is then computed as
.. math::
E=f(...)
where *f*\ (...) is a user supplied mathematical expression of the collective
variables. It also may depend on user defined global parameters.
.. _writing-custom-expressions:
.. _writing-custom-expressions:
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