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tsoc
openmm
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cc59da1a
"wrappers/vscode:/vscode.git/clone" did not exist on "37457b25106d35280b2e1277fdf15d3670e76aa1"
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cc59da1a
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Feb 14, 2020
by
peastman
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Minor fixes to user guide
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266041c0
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docs-source/usersguide/application.rst
docs-source/usersguide/application.rst
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docs-source/usersguide/theory.rst
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docs-source/usersguide/application.rst
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cc59da1a
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@@ -1021,13 +1021,15 @@ mass constant while slowing down the fast motions of hydrogens. When combined
with constraints (typically :code:`constraints=AllBonds`\ ), this often allows a
further increase in integration step size.
.. _integrators:
Integrators
===========
OpenMM offers a choice of several different integration methods. You select
which one to use by creating an integrator object of the appropriate type.
Detailed descriptions of all these integrators can be found in
Section
Detailed descriptions of all these integrators can be found in
Chapter
:ref:`integrators-theory`. In addition to these built in integrators, lots of
others are available as part of the `OpenMMTools <https://openmmtools.readthedocs.io>`_ package.
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docs-source/usersguide/theory.rst
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cc59da1a
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@@ -1379,9 +1379,8 @@ are updated as follows:
\mathbf{r}_{i}(t+\Delta t) = \mathbf{r}_{i}(t+\Delta t/2) + \mathbf{v'}_{i}(t+\Delta t/2)\Delta t/2
This tends to produce more accurate
sampling of configurational properties (such as free energies), but less
accurate sampling of kinetic properties (such as mean kinetic energy). Because
This tends to produce more accurate sampling of configurational properties (such
as free energies), but less accurate sampling of kinetic properties. Because
configurational properties are much more important than kinetic ones in most
simulations, this integrator is generally preferred over LangevinIntegrator. It
often allows one to use a larger time step while still maintaining similar or
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