VMD Cheatsheet

For good lookin publication quality graphs VMD is not the best option. The best option is, still today, after the sad sudden death of Warren Delano, pymol. Nonetheless VMD has some interesting utilities like calculating the RMSD between molecules, it does the alignment for you based on the atoms you want, and then you can get the RMSD number of your atom selections in the atom set of the pair of molecules being analyzed.

vmd -cor charmmformatfile.crd   #To tell vmd the file has crd charmm style formatting.
vmd -e somescript.vmd           #The -e option tells vmd it will read a script.

set sel1 [atomselect 0 "purine"]
set sel2 [atomselect 1 "purine"]
measure rmsd $sel1 $sel2

set sel1 [atomselect 0 "all"]
set sel2 [atomselect 1 "all"]
measure rmsd $sel1 $sel2

To do the RMSD of a group of molecules using as reference the average molecule, you can use the RMSD Trajectory Tool Plugin. But before that you have to be able to load a bunch of structures as frames into just one molecule file, this can be done with a script called animatepdbs.tcl which one can load with

source animatepdbs.tcl
animatepdbs 1 3060 "GUm%d.pdb"

Once the molecules have been loaded as frames, then the RMSD plugin works like a charm. Remember to click on the atom selection box and change the default protein selection to all. Additionaly, to display all structures in a "superimposed" fashion, one can go to Graphics/Representations/Trajectories/ and change where it says draw multiple frames to 0:1:3060.

glob has been implemented in VMD and one can also use the following command to load structures each in a separate frame:

cd /to/my/pdb/files
foreach i [glob *.pdb] {
  mol new $i
} 

To load all structures into a single frame, you just change "new" for "addfile" in the previous script.

To load a script which can be given the extension .vmdrc, just use -e. For example to load some molecules and a script.

mol new gnra307_new.pdb
mol new gnra476_new.pdb
mol new gnra500_new.pdb
mol new gnra1283_new.pdb


# Prints the RMSD of the protein atoms between each \timestep
# and the first \timestep for the given molecule id (default: top)
rawproc print_rmsd_through_time {{mol top}} {
        # use frame 0 for the reference
        set reference [atomselect $mol "nucleic backbone" frame 0]
        # the frame being compared
        set compare [atomselect $mol "nucleic backbone"]

        set num_steps [molinfo $mol get numframes]
        for {set frame 0} {$frame < $num_steps} {incr frame} {
                # get the correct frame
                $compare frame $frame

                # compute the transformation
                set trans_mat [measure fit $compare $reference]
                # do the alignment
                $compare move $trans_mat
                # compute the RMSD
                set rmsd [measure rmsd $compare $reference]
                # print the RMSD
                puts "RMSD of $frame is $rmsd"
        }
}

- Link to VMD selection commands.

- Link to alignment and RMSD specific commands.

- Link to animatepdbs.tcl

- VMD Quotes and Regular Expressions -

- VMD Scripting Intro.-