lammps/tools/lmp2vmd

This directory used to contain utility scripts for using VMD to
visualize and analyze LAMMPS trajectories. As of April 2010 all of the
scripts and many additional features have been merged into the
topotools plugin that is shipped with VMD.  Please see
http://www.ks.uiuc.edu/Research/vmd/plugins/topotools and
http://sites.google.com/site/akohlmey/software/topotools for more
details about the latest version of VMD.

The scripts within VMD are maintained by Axel Kohlmeyer
<akohlmey@gmail.com>; please contact him through the LAMMPS mailing
list in case of problems.

Below are a few comment on support for LAMMPS in VMD.

-------------------------

1. File formats and VMD limitations

   VMD currently supports reading several but not all file formats
   that LAMMPS can generate. Supported are: atom (text mode), custom
   (text mode, only some fields are directly supported, please see
   below for more details), dcd, xyz and xtc.  Cfg and binary native
   dump files are not supported (04/2010).

   VMD requires all frames of a file to have the same number of
   atoms. If the number of atoms changes between two frames, the file
   reader will stop. The topotools plugin has a special scripted file
   reader for .xyz files that can generate the necessary padding so
   that the file can still be read into VMD.  Whether an atom is real
   or "invisible" is then flagged in the "user" field.  For efficiency
   reasons this script will not preserve atom identity between frames.

2. Topology files, a.k.a. as "data" files

   The topotools plugin also contains a read and write option for
   LAMMPS data files. This reader will try to preserve as much
   information as possible and will also store useful information as
   comments upon writing. It does not store or read coefficient data
   and it cannot handle class2 force fields.  In combination with
   other functionality in topotools complete topologies for rather
   complicated systems can be build.

3. Reading custom data fields into VMD

   At this moment VMD only supports reading coordinates and velocities
   (if present) as per timestep data. Everthing else is just taken
   from the first frame or whatever file was used to generate this
   structure information.  Through setting the environment variable
   LAMMPSREMAPFIELDS, custom properties can be mapped to the x, y, z,
   vx, vy, vz data fields and then accessed from within VMD. For
   example to store radius and charge of a particle in the vx and vy
   fields, respectively set this variable to "vx=radius,vy=q".  Future
   versions of VMD will allow more flexibility.

4. Recovering information about elements

   Colorization in VMD is by default based on atom names, yet LAMMPS
   requires identification of atoms by consecutive numbers starting at
   1. With the option of reading a LAMMPS data file, additional
   information is provided that can help to recover some of this
   data. 'topo guessatom element mass' will guess the atom's element
   name from it mass (with fuzz, where possible).

5. Reading files from the command line

   Converting a LAMMPS data file to a .psf file can be very convenient
   for loading trajectories from the command line. This conversion is
   done with

   topo readlammpsdata data.rhodo full
   animate write psf rhodo.psf

   In the future you can now load this PSF file first and then the
   LAMMPS dump file(s) (or a more compact and faster loading DCD or
   XTC file) with:

     vmd micelle.psf -lammpstrj dump.micelle

   Note how the -lammpstrj flag will tell VMD that dump.micelle is a
   lammps trajectory file.