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tsoc
openmm
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68f1f485
"TensorFlow2x/ComputeVision/vscode:/vscode.git/clone" did not exist on "0ae03c7116a5c9fec088592f7fca8fd10d00ec1d"
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68f1f485
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Jul 29, 2016
by
Peter Eastman
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Added documentation on parameter derivatives
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docs-source/usersguide/theory.rst
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68f1f485
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@@ -1086,6 +1086,24 @@ is exactly equivalent to
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@@ -1086,6 +1086,24 @@ is exactly equivalent to
The definition of an intermediate value may itself involve other intermediate
The definition of an intermediate value may itself involve other intermediate
values. All uses of a value must appear *before* that value’s definition.
values. All uses of a value must appear *before* that value’s definition.
Parameter Derivatives
*********************
Many custom forces have the ability to compute derivatives of the potential energy
with respect to global parameters. To use this feature, first define a global
parameter that the energy depends on. Then instruct the custom force to compute
the derivative with respect to that parameter by calling :meth:`addEnergyParameterDerivative()`
on it. Whenever forces and energies are computed, the specified derivative will
then also be computed at the same time. You can query it by calling :meth:`getState()`
on a :class:`Context`, just as you would query forces or energies.
An important application of this feature is to use it in combination with a
:class:`CustomIntegrator` (described in section :ref:`custom-integrator`\ ). The
derivative can appear directly in expressions that define the integration
algorithm. This can be used to implement algorithms such as lambda-dynamics,
where a global parameter is integrated as a dynamic variable.
Integrators
Integrators
###########
###########
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@@ -1235,6 +1253,8 @@ Furthermore, because Langevin dynamics involves a random force, it can never be
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@@ -1235,6 +1253,8 @@ Furthermore, because Langevin dynamics involves a random force, it can never be
symplectic and therefore the fixed step size Verlet integrator’s advantages do
symplectic and therefore the fixed step size Verlet integrator’s advantages do
not apply to the Langevin integrator.
not apply to the Langevin integrator.
.. _custom-integrator:
CustomIntegrator
CustomIntegrator
****************
****************
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