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tsoc
openmm
Commits
7139275a
"openmmapi/src/VelocityVerletIntegrator.cpp" did not exist on "a7ab275380d95de17c2c0175f046ac5216dfb17f"
Commit
7139275a
authored
Nov 16, 2015
by
Peter Eastman
Browse files
Minor updates to documentation
parent
6391f721
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docs-source/usersguide/application.rst
docs-source/usersguide/application.rst
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docs-source/usersguide/application.rst
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7139275a
...
@@ -1915,7 +1915,9 @@ contains the following tags:
...
@@ -1915,7 +1915,9 @@ contains the following tags:
name
is
recommended
,
since
it
makes
the
residue
definition
much
easier
to
name
is
recommended
,
since
it
makes
the
residue
definition
much
easier
to
understand
.)
understand
.)
*
An
:
code
:`<
ExternalBond
>`
tag
for
each
atom
that
will
be
bonded
to
an
*
An
:
code
:`<
ExternalBond
>`
tag
for
each
atom
that
will
be
bonded
to
an
atom
of
a
different
residue
.
atom
of
a
different
residue
.
:
code
:`
atomName
`
is
the
name
of
the
atom
.
(
Alternatively
,
the
deprecated
:
code
:`
from
`
tag
may
indicate
the
atom
by
index
instead
of
name
.)
The
:
code
:`<
Residue
>`
tag
may
also
contain
:
code
:`<
VirtualSite
>`
tags
,
The
:
code
:`<
Residue
>`
tag
may
also
contain
:
code
:`<
VirtualSite
>`
tags
,
...
@@ -1941,8 +1943,11 @@ be represented with a virtual site. The :code:`type` attribute may equal
...
@@ -1941,8 +1943,11 @@ be represented with a virtual site. The :code:`type` attribute may equal
OutOfPlaneSite
,
and
LocalCoordinatesSite
classes
respectively
.
The
:
code
:`
siteName
`
OutOfPlaneSite
,
and
LocalCoordinatesSite
classes
respectively
.
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
`\
,
it
is
calculated
based
on
are
specified
by
:
code
:`
atomName1
`\
,
:
code
:`
atomName2
`\
,
and
(
for
virtual
site
classes
that
involve
three
atoms
)
:
code
:`
atomName3
`\
.
The
and
(
for
virtual
site
classes
that
involve
three
atoms
)
:
code
:`
atomName3
`\
.
remaining
attributes
are
specific
to
the
virtual
site
class
,
and
specify
the
(
Some
old
force
fields
use
the
deprecated
tags
:
code
:`
index
`,
:
code
:`
atom1
`,
:
code
:`
atom2
`,
and
:
code
:`
atom3
`
to
refer
to
them
by
index
instead
of
name
.)
The
remaining
attributes
are
specific
to
the
virtual
site
class
,
and
specify
the
parameters
for
calculating
the
site
position
.
For
a
TwoParticleAverageSite
,
parameters
for
calculating
the
site
position
.
For
a
TwoParticleAverageSite
,
they
are
:
code
:`
weight1
`
and
:
code
:`
weight2
`\
.
For
a
they
are
:
code
:`
weight1
`
and
:
code
:`
weight2
`\
.
For
a
ThreeParticleAverageSite
,
they
are
:
code
:`
weight1
`\
,
:
code
:`
weight2
`\
,
and
ThreeParticleAverageSite
,
they
are
:
code
:`
weight1
`\
,
:
code
:`
weight2
`\
,
and
...
...
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