add some more advertisement for LAMMPS-GUI
This commit is contained in:
@ -25,9 +25,13 @@ Here are suggestions on how to perform these tasks:
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wraps the library interface is provided. Thus, GUI interfaces can be
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wraps the library interface is provided. Thus, GUI interfaces can be
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written in Python or C/C++ that run LAMMPS and visualize or plot its
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written in Python or C/C++ that run LAMMPS and visualize or plot its
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output. Examples of this are provided in the python directory and
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output. Examples of this are provided in the python directory and
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described on the :doc:`Python <Python_head>` doc page. As of version
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described on the :doc:`Python <Python_head>` doc page.
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2 August 2023 :ref:`a GUI tool <lammps_gui>` is included in LAMMPS.
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Also, there are several external wrappers or GUI front ends.
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Since version 2 August 2023 :ref:`a LAMMPS-GUI tool <lammps_gui>` is
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included in LAMMPS. Also, there are several external wrappers or GUI
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front ends that are mentioned on the `Pre-/post-processing tools page
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<https://www.lammps.org/prepost.html>`_ of the LAMMPS homepage.
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* **Builder:** Several pre-processing tools are packaged with LAMMPS.
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* **Builder:** Several pre-processing tools are packaged with LAMMPS.
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Some of them convert input files in formats produced by other MD codes
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Some of them convert input files in formats produced by other MD codes
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such as CHARMM, AMBER, or Insight into LAMMPS input formats. Some of
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such as CHARMM, AMBER, or Insight into LAMMPS input formats. Some of
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@ -35,12 +39,13 @@ Here are suggestions on how to perform these tasks:
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such as linear bead-spring polymer chains. The moltemplate program is
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such as linear bead-spring polymer chains. The moltemplate program is
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a true molecular builder that will generate complex molecular models.
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a true molecular builder that will generate complex molecular models.
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See the :doc:`Tools <Tools>` page for details on tools packaged with
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See the :doc:`Tools <Tools>` page for details on tools packaged with
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LAMMPS. The `Pre-/post-processing page
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LAMMPS. The `Pre-/post-processing tools page
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<https://www.lammps.org/prepost.html>`_ of the LAMMPS homepage
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<https://www.lammps.org/prepost.html>`_ of the LAMMPS homepage
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describes a variety of third party tools for this task. Furthermore,
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describes a variety of third party tools for this task. Furthermore,
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some internal LAMMPS commands allow reconstructing, or selectively adding
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some internal LAMMPS commands allow reconstructing, or selectively adding
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topology information, as well as provide the option to insert molecule
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topology information, as well as provide the option to insert molecule
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templates instead of atoms for building bulk molecular systems.
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templates instead of atoms for building bulk molecular systems.
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* **Force-field assignment:** The conversion tools described in the previous
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* **Force-field assignment:** The conversion tools described in the previous
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bullet for CHARMM, AMBER, and Insight will also assign force field
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bullet for CHARMM, AMBER, and Insight will also assign force field
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coefficients in the LAMMPS format, assuming you provide CHARMM, AMBER,
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coefficients in the LAMMPS format, assuming you provide CHARMM, AMBER,
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@ -49,6 +54,7 @@ Here are suggestions on how to perform these tasks:
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`InterMol <https://github.com/shirtsgroup/InterMol>`_ are particularly
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`InterMol <https://github.com/shirtsgroup/InterMol>`_ are particularly
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powerful and flexible in converting force field and topology data
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powerful and flexible in converting force field and topology data
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between various MD simulation programs.
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between various MD simulation programs.
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* **Simulation analysis:** If you want to perform analysis on-the-fly as
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* **Simulation analysis:** If you want to perform analysis on-the-fly as
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your simulation runs, see the :doc:`compute <compute>` and :doc:`fix
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your simulation runs, see the :doc:`compute <compute>` and :doc:`fix
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<fix>` doc pages, which list commands that can be used in a LAMMPS
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<fix>` doc pages, which list commands that can be used in a LAMMPS
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@ -66,19 +72,38 @@ Here are suggestions on how to perform these tasks:
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extract and massage data in dump files to make it easier to import
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extract and massage data in dump files to make it easier to import
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into other programs. See the :doc:`Tools <Tools>` page for details on
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into other programs. See the :doc:`Tools <Tools>` page for details on
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these various options.
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these various options.
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The `Pre-/post-processing page <https://www.lammps.org/prepost.html>`_
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on the LAMMPS homepage lists some external packages for analysis of MD
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simulation data, including data produced by LAMMPS.
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* **Visualization:** LAMMPS can produce NETPBM, JPG, or PNG format
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* **Visualization:** LAMMPS can produce NETPBM, JPG, or PNG format
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snapshot images on-the-fly via its :doc:`dump image <dump_image>`
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snapshot images on-the-fly via its :doc:`dump image <dump_image>`
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command and pass them to an external program, `FFmpeg <https://ffmpeg.org/>`_,
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command and pass them to an external program, `FFmpeg
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to generate movies from them. For high-quality, interactive visualization,
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<https://ffmpeg.org/>`_, to generate movies from them. The
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there are many excellent and free tools available. See the `Visualization Tools
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:ref:`LAMMPS-GUI tool <lammps_gui>` has an *Snapshot Image Viewer*
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which uses :doc:`dump image <dump_image>` and alows to modify the
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visualization settings interactively. It also has a *Slide Show*
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feature where images created by :doc:`dump image <dump_image>` are
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collected during a simulation and can be animated interactively or
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exported to a movie with FFmpeg.
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For high-quality, interactive visualization, there are many excellent
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and free tools available. See the `Visualization Tools
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<https://www.lammps.org/viz.html>`_ page of the LAMMPS website for
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<https://www.lammps.org/viz.html>`_ page of the LAMMPS website for
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visualization packages that can process LAMMPS output data.
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visualization packages that can process LAMMPS output data.
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* **Plotting:** See the next bullet about Pizza.py as well as the
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* **Plotting:** See the next bullet about Pizza.py as well as the
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:doc:`Python <Python_head>` page for examples of plotting LAMMPS
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:doc:`Python <Python_head>` page for examples of plotting LAMMPS
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output. Scripts provided with the *python* tool in the ``tools``
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output. Scripts provided with the *python* tool in the ``tools``
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directory will extract and process data in log and dump files to make
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directory will extract and process data in log and dump files to make
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it easier to analyze and plot. See the :doc:`Tools <Tools>` doc page
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it easier to analyze and plot. See the :doc:`Tools <Tools>` doc page
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for more discussion of the various tools.
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for more discussion of the various tools.
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The :ref:`LAMMPS-GUI tool <lammps_gui>` has an *Chart Viewer* where
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:doc:`thermodynamic data <thermo_style>` computed by LAMMPS is
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collected during the simulation and plotted immediately.
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* **Pizza.py:** Our group has also written a separate toolkit called
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* **Pizza.py:** Our group has also written a separate toolkit called
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`Pizza.py <https://lammps.github.io/pizza>`_ which can do certain kinds of
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`Pizza.py <https://lammps.github.io/pizza>`_ which can do certain kinds of
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setup, analysis, plotting, and visualization (via OpenGL) for LAMMPS
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setup, analysis, plotting, and visualization (via OpenGL) for LAMMPS
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