forked from lijiext/lammps
adjust wording of non-features discussion to be more in-sync with recent developments
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@ -13,15 +13,19 @@ LAMMPS is designed to be a fast, parallel engine for molecular
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dynamics (MD) simulations. It provides only a modest amount of
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functionality for setting up simulations and analyzing their output.
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Specifically, LAMMPS does not:
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Specifically, LAMMPS was not conceived and designed for:
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run thru a GUI
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build molecular systems
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being run thru a GUI
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build molecular systems, or building molecular topologies
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assign force-field coefficients automagically
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perform sophisticated analyses of your MD simulation
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perform sophisticated analysis of your MD simulation
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visualize your MD simulation interactively
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plot your output data :ul
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Although over the years these limitations have been somewhat
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reduced through features added to LAMMPS or external tools
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that either interface with LAMMPS or extend LAMMPS.
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Here are suggestions on how to perform these tasks:
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GUI: LAMMPS can be built as a library and a Python wrapper that wraps
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@ -29,7 +33,7 @@ the library interface is provided. Thus, GUI interfaces can be
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written in Python (or C or C++ if desired) that run LAMMPS and
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visualize or plot its output. Examples of this are provided in the
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python directory and described on the "Python"_Python_head.html doc
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page. :ulb,l
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page. Also, there are several external wrappers or GUI frontends.:ulb,l
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Builder: Several pre-processing tools are packaged with LAMMPS. Some
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of them convert input files in formats produced by other MD codes such
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@ -40,28 +44,36 @@ molecular builder that will generate complex molecular models. See
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the "Tools"_Tools.html doc page for details on tools packaged with
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LAMMPS. The "Pre/post processing
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page"_http:/lammps.sandia.gov/prepost.html of the LAMMPS website
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describes a variety of 3rd party tools for this task. :l
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describes a variety of 3rd party tools for this task. Furthermore,
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some LAMMPS internal commands to reconstruct topology, as well as
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the option to insert molecule templates instead of atoms.:l
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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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coefficients in the LAMMPS format, assuming you provide CHARMM, AMBER,
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or Accelerys force field files. :l
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Simulation analyses: If you want to perform analyses 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 "compute"_compute.html and
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"fix"_fix.html doc pages, which list commands that can be used in a
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LAMMPS input script. Also see the "Modify"_Modify.html doc page for
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info on how to add your own analysis code or algorithms to LAMMPS.
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For post-processing, LAMMPS output such as "dump file
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snapshots"_dump.html can be converted into formats used by other MD or
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post-processing codes. Some post-processing tools packaged with
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post-processing codes. To some degree, that conversion can be done
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directly inside of LAMMPS by interfacing to the VMD molfile plugins.
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The "rerun"_rerun.html command also allows to do some post-processing
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of existing trajectories, and through being able to read a variety
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of file formats, this can also be used for analysing trajectories
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from other MD codes. Some post-processing tools packaged with
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LAMMPS will do these conversions. Scripts provided in the
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tools/python directory can extract and massage data in dump files to
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make it easier to import into other programs. See the
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"Tools"_Tools.html doc page for details on these various options. :l
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Visualization: LAMMPS can produce JPG or PNG snapshot images
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on-the-fly via its "dump image"_dump_image.html command. For
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on-the-fly via its "dump image"_dump_image.html command and pass
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them to an external program FFmpeg to generate movies from them. For
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high-quality, interactive visualization there are many excellent and
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free tools available. See the "Other Codes
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page"_http://lammps.sandia.gov/viz.html page of the LAMMPS website for
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