adjust wording of non-features discussion to be more in-sync with recent developments

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Axel Kohlmeyer 2018-11-19 11:24:55 -05:00
parent 4dc2f9c6c4
commit 809bd855b6
1 changed files with 21 additions and 9 deletions

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