diff --git a/tools/lmp2vmd/README.txt b/tools/lmp2vmd/README.txt new file mode 100644 index 0000000000..3e0d928e0a --- /dev/null +++ b/tools/lmp2vmd/README.txt @@ -0,0 +1,80 @@ +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 +; 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.