------- To view the trajectory in VMD -------- 1) Build a PSF file for use in viewing with VMD. This step works with VMD 1.9 and topotools 1.2. (Older versions, like VMD 1.8.6, don't support this.) a) Start VMD b) Menu Extensions->Tk Console c) Enter: (I assume that the the DATA file is called "system.data") topo readlammpsdata system.data full animate write psf system.psf Later, to Load a trajectory in VMD: Start VMD Select menu: File->New Molecule -Browse to select the PSF file you created above, and load it. (Don't close the window yet.) -Browse to select the trajectory file. If necessary, for "file type" select: "LAMMPS Trajectory" Load it ----- Wrap the coordinates to the unit cell a) Start VMD b) Load the trajectory in VMD (see above) c) Menu Extensions->Tk Console d) Enter: DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT. LOOKUP "pbctools" FOR DETAILS. pbc wrap -compound res -all pbc box 3) Optional: If you like, change the atom types in the PSF file so that VMD recognizes the atom types, use something like: sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf (If you do this, it might effect step 2 above.)