Unverified Commit 85e0efb6 authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
Browse files

Documentation updates for 8.4 (#5101)

parent 489e2c46
...@@ -92,9 +92,9 @@ GPU), type ...@@ -92,9 +92,9 @@ GPU), type
pip install openmm[cuda12] pip install openmm[cuda12]
This will install a copy of the CUDA platform compiled with CUDA 12. Alternatively, This will install a copy of the CUDA platform compiled with CUDA 12. :code:`cuda13`
if you have an AMD GPU, use this command to include the HIP platform (compiled is also available. Alternatively, if you have an AMD GPU, use this command to
with HIP version 6) include the HIP platform (compiled with HIP version 6)
:: ::
pip install openmm[hip6] pip install openmm[hip6]
......
...@@ -41,16 +41,16 @@ steps. ...@@ -41,16 +41,16 @@ steps.
:autonumber:`Example,PDB example` :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 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` 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> cd <examples_directory>
where the typical directory is :file:`/usr/local/openmm/examples` on Linux where the typical directory is :file:`/usr/local/openmm/examples/python-examples` on Linux
and Mac machines and :file:`C:\\Program Files\\OpenMM\\examples` on Windows and Mac machines and :file:`C:\\Program Files\\OpenMM\\examples\\python-examples` on Windows
machines. machines.
Then type Then type
...@@ -74,7 +74,7 @@ start of your scripts. ...@@ -74,7 +74,7 @@ start of your scripts.
pdb = PDBFile('input.pdb') 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, 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 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 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 ...@@ -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 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 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 creates a :class:`System` from them. This is illustrated in the following script. It can be
found in OpenMMs :file:`examples` folder with the name :file:`simulateAmber.py`. found in OpenMMs :file:`python-examples` folder with the name :file:`simulateAmber.py`.
.. samepage:: .. samepage::
:: ::
...@@ -280,7 +280,7 @@ Using Gromacs Files ...@@ -280,7 +280,7 @@ Using Gromacs Files
A third option for creating your system is to use the Gromacs setup tools. They 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 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 topology. OpenMM can load these exactly as it did the AMBER files. This is
shown in the following script. It can be found in OpenMMs :file:`examples` folder shown in the following script. It can be found in OpenMMs :file:`python-examples` folder
with the name :file:`simulateGromacs.py`. with the name :file:`simulateGromacs.py`.
.. samepage:: .. samepage::
...@@ -379,7 +379,7 @@ field is supported. Tinker uses an :file:`xyz` file to store the coordinates an ...@@ -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 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` 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 object. This is illustrated in the following script. It can be found in
OpenMMs :file:`examples` folder with the name :file:`simulateTinker.py`. OpenMMs :file:`python-examples` folder with the name :file:`simulateTinker.py`.
.. samepage:: .. samepage::
:: ::
......
...@@ -84,7 +84,7 @@ them is with conda. The following command will install everything needed to ...@@ -84,7 +84,7 @@ them is with conda. The following command will install everything needed to
build OpenMM. 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 Step 1: Configure with CMake
============================ ============================
......
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