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tsoc
openmm
Commits
85e0efb6
Unverified
Commit
85e0efb6
authored
Oct 14, 2025
by
Peter Eastman
Committed by
GitHub
Oct 14, 2025
Browse files
Documentation updates for 8.4 (#5101)
parent
489e2c46
Changes
3
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docs-source/usersguide/application/01_getting_started.rst
docs-source/usersguide/application/01_getting_started.rst
+3
-3
docs-source/usersguide/application/02_running_sims.rst
docs-source/usersguide/application/02_running_sims.rst
+8
-8
docs-source/usersguide/library/02_compiling.rst
docs-source/usersguide/library/02_compiling.rst
+1
-1
No files found.
docs-source/usersguide/application/01_getting_started.rst
View file @
85e0efb6
...
...
@@ -92,9 +92,9 @@ GPU), type
pip install openmm[cuda12]
This will install a copy of the CUDA platform compiled with CUDA 12.
Alternatively,
if you have an AMD GPU, use this command to
include the HIP platform (compiled
with HIP version 6)
This will install a copy of the CUDA platform compiled with CUDA 12.
:code:`cuda13`
is also available. Alternatively,
if you have an AMD GPU, use this command to
include the HIP platform (compiled
with HIP version 6)
::
pip install openmm[hip6]
...
...
docs-source/usersguide/application/02_running_sims.rst
View file @
85e0efb6
...
...
@@ -41,16 +41,16 @@ steps.
:
autonumber
:`
Example
,
PDB
example
`
You
can
find
this
script
in
the
:
file
:`
examples
`
folder
of
your
OpenMM
installation
.
You
can
find
this
script
in
the
:
file
:`
python
-
examples
`
folder
of
your
OpenMM
installation
.
It
is
called
:
file
:`
simulatePdb
.
py
`.
To
execute
it
from
a
command
line
,
go
to
your
terminal
/
console
/
command
prompt
window
(
see
Section
:
numref
:`
installing
-
openmm
`
on
setting
up
the
window
to
use
OpenMM
).
Navigate
to
the
:
file
:`
examples
`
folder
by
typing
on
setting
up
the
window
to
use
OpenMM
).
Navigate
to
the
:
file
:`
python
-
examples
`
folder
by
typing
::
cd
<
examples_directory
>
where
the
typical
directory
is
:
file
:`/
usr
/
local
/
openmm
/
examples
`
on
Linux
and
Mac
machines
and
:
file
:`
C
:\\
Program
Files
\\
OpenMM
\\
examples
`
on
Windows
where
the
typical
directory
is
:
file
:`/
usr
/
local
/
openmm
/
examples
/
python
-
examples
`
on
Linux
and
Mac
machines
and
:
file
:`
C
:\\
Program
Files
\\
OpenMM
\\
examples
\\
python
-
examples
`
on
Windows
machines
.
Then
type
...
...
@@ -74,7 +74,7 @@ start of your scripts.
pdb
=
PDBFile
(
'input.pdb'
)
This
line
loads
the
PDB
file
from
disk
.
(
The
:
file
:`
input
.
pdb
`
file
in
the
:
file
:`
examples
`
This
line
loads
the
PDB
file
from
disk
.
(
The
:
file
:`
input
.
pdb
`
file
in
the
:
file
:`
python
-
examples
`
directory
contains
the
villin
headpiece
in
explicit
solvent
.)
More
precisely
,
it
creates
a
:
class
:`
PDBFile
`
object
,
passes
the
file
name
:
file
:`
input
.
pdb
`
to
it
as
an
argument
,
and
assigns
the
object
to
a
variable
called
:
code
:`
pdb
`\
.
The
...
...
@@ -192,7 +192,7 @@ above, is to start with a PDB file and then select a force field with which to
model
it
.
Alternatively
,
you
can
use
AmberTools_
to
model
your
system
.
In
that
case
,
you
provide
a
:
file
:`
prmtop
`
file
and
an
:
file
:`
inpcrd
`
file
.
OpenMM
loads
the
files
and
creates
a
:
class
:`
System
`
from
them
.
This
is
illustrated
in
the
following
script
.
It
can
be
found
in
OpenMM
’
s
:
file
:`
examples
`
folder
with
the
name
:
file
:`
simulateAmber
.
py
`.
found
in
OpenMM
’
s
:
file
:`
python
-
examples
`
folder
with
the
name
:
file
:`
simulateAmber
.
py
`.
..
samepage
::
::
...
...
@@ -280,7 +280,7 @@ Using Gromacs Files
A
third
option
for
creating
your
system
is
to
use
the
Gromacs
setup
tools
.
They
produce
a
:
file
:`
gro
`
file
containing
the
coordinates
and
a
:
file
:`
top
`
file
containing
the
topology
.
OpenMM
can
load
these
exactly
as
it
did
the
AMBER
files
.
This
is
shown
in
the
following
script
.
It
can
be
found
in
OpenMM
’
s
:
file
:`
examples
`
folder
shown
in
the
following
script
.
It
can
be
found
in
OpenMM
’
s
:
file
:`
python
-
examples
`
folder
with
the
name
:
file
:`
simulateGromacs
.
py
`.
..
samepage
::
...
...
@@ -379,7 +379,7 @@ field is supported. Tinker uses an :file:`xyz` file to store the coordinates an
topology
,
and
one
or
more
files
ending
in
:
file
:`
key
`
or
:
file
:`
prm
`
to
store
the
force
field
and
simulation
parameters
.
To
load
them
use
a
:
class
:`
TinkerFiles
`
object
.
This
is
illustrated
in
the
following
script
.
It
can
be
found
in
OpenMM
’
s
:
file
:`
examples
`
folder
with
the
name
:
file
:`
simulateTinker
.
py
`.
OpenMM
’
s
:
file
:`
python
-
examples
`
folder
with
the
name
:
file
:`
simulateTinker
.
py
`.
..
samepage
::
::
...
...
docs-source/usersguide/library/02_compiling.rst
View file @
85e0efb6
...
...
@@ -84,7 +84,7 @@ them is with conda. The following command will install everything needed to
build OpenMM.
::
conda install -c conda-forge cmake make cython swig doxygen numpy
conda install -c conda-forge cmake make cython swig doxygen numpy
setuptools
Step 1: Configure with CMake
============================
...
...
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