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------- Instructions to view a trajectory in VMD --------
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------- Disclaimer -------
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1) Build a PSF file for use in viewing with VMD.
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This step works with VMD 1.9 and topotools 1.2.
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(Older versions, like VMD 1.8.6, don't support this.)
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b) Menu Extensions->Tk Console
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(I assume that the the DATA file is called "system.data")
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topo readlammpsdata system.data full
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animate write psf system.psf
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(Note, at this point the image shown in the VMD graphics window may
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not appear correct or incomplete. The coordinates of the atoms may
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overlap if you asked moltemplate.sh to load your coordinates from
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However, later after you have run a simulation, the trajectories
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should appear reasonably correct when you load them in VMD using
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the PSF file you just generated.)
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Later, to Load a trajectory in VMD:
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Select menu: File->New Molecule
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-Browse to select the PSF file you created above, and load it.
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(Don't close the window yet.)
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-Browse to select the trajectory file.
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If necessary, for "file type" select: "LAMMPS Trajectory"
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----- Wrap the coordinates to the unit cell
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b) Load the trajectory in VMD (see above)
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c) Menu Extensions->Tk Console
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DISCLAIMER: I'M NOT SURE THESE COMMANDS ARE CORRECT.
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LOOKUP "pbctools" FOR DETAILS.
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pbc wrap -compound res -all
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# If you have a solute of type 1, then use this:
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#pbc wrap -sel type=1 -all -centersel type=2 -center com
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"1" corresponds to the "O" atom type
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"2" corresponds to the "H" atom type
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3) Optional: If you like, change the atom types in the PSF file so
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that VMD recognizes the atom types:
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sed -e 's/ 1 1 / O O /g' < system.psf > temp1.psf
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sed -e 's/ 2 2 / H H /g' < temp1.psf > system.psf
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(If you do this, I guess that you might have to use
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"type=O" and "type=H" in step 2 above.)