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tsoc
openmm
Commits
ac37ee86
Commit
ac37ee86
authored
Oct 31, 2022
by
peastman
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Added a link to the manual section describing vsite types
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79be9b11
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docs-source/usersguide/application/05_creating_ffs.rst
docs-source/usersguide/application/05_creating_ffs.rst
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docs-source/usersguide/theory/05_other_features.rst
docs-source/usersguide/theory/05_other_features.rst
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docs-source/usersguide/application/05_creating_ffs.rst
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ac37ee86
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@@ -172,7 +172,8 @@ Each :code:`<VirtualSite>` tag indicates an atom in the residue that should
be represented with a virtual site. The :code:`type` attribute may equal
:code:`"average2"`\ , :code:`"average3"`\ , :code:`"outOfPlane"`\ , or
:code:`"localCoords"`\ , which correspond to the TwoParticleAverageSite, ThreeParticleAverageSite,
OutOfPlaneSite, and LocalCoordinatesSite classes respectively. The :code:`siteName`
OutOfPlaneSite, and LocalCoordinatesSite classes respectively. See Section
:numref:`virtual-sites` for descriptions of how the virtual site classes work. The :code:`siteName`
attribute gives the name of the atom to represent with a virtual site. The atoms
it is calculated based on are specified by :code:`atomName1`\ , :code:`atomName2`\ , etc.
(Some old force fields use the deprecated tags :code:`index`, :code:`atom1`,
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docs-source/usersguide/theory/05_other_features.rst
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ac37ee86
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@@ -116,6 +116,8 @@ call :code:`setIntegrationForceGroups()` on the :class:`Integrator`. Any groups
omitted will be ignored during simulation, but can be queried at any time by
calling :code:`getState()`.
.. _virtual-sites:
Virtual Sites
*************
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