Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
tsoc
openmm
Commits
ac37ee86
Commit
ac37ee86
authored
Oct 31, 2022
by
peastman
Browse files
Added a link to the manual section describing vsite types
parent
79be9b11
Changes
2
Hide whitespace changes
Inline
Side-by-side
Showing
2 changed files
with
4 additions
and
1 deletion
+4
-1
docs-source/usersguide/application/05_creating_ffs.rst
docs-source/usersguide/application/05_creating_ffs.rst
+2
-1
docs-source/usersguide/theory/05_other_features.rst
docs-source/usersguide/theory/05_other_features.rst
+2
-0
No files found.
docs-source/usersguide/application/05_creating_ffs.rst
View file @
ac37ee86
...
@@ -172,7 +172,8 @@ Each :code:`<VirtualSite>` tag indicates an atom in the residue that should
...
@@ -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
be represented with a virtual site. The :code:`type` attribute may equal
:code:`"average2"`\ , :code:`"average3"`\ , :code:`"outOfPlane"`\ , or
:code:`"average2"`\ , :code:`"average3"`\ , :code:`"outOfPlane"`\ , or
:code:`"localCoords"`\ , which correspond to the TwoParticleAverageSite, ThreeParticleAverageSite,
: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
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.
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`,
(Some old force fields use the deprecated tags :code:`index`, :code:`atom1`,
...
...
docs-source/usersguide/theory/05_other_features.rst
View file @
ac37ee86
...
@@ -116,6 +116,8 @@ call :code:`setIntegrationForceGroups()` on the :class:`Integrator`. Any groups
...
@@ -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
omitted will be ignored during simulation, but can be queried at any time by
calling :code:`getState()`.
calling :code:`getState()`.
.. _virtual-sites:
Virtual Sites
Virtual Sites
*************
*************
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment