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Script for loading xyz files[]

The following java script can be inserted in the Jmol scripting window - It loads the files rotate them (adjust this according to your needs), writes the distances between atoms 49/50, 49/1, 49/10 and 49/30 and prints a frame in jpg format.


background white
load FILES "o2_state_tpssd3_ooh2_opt_cosmo.xyz"
"o2_state_tpssd3_react_ooh_opt_cosmo_singlet.xyz"
"o2_state_tpssd3_prod_ooh_opt_cosmo.xyz"
"o2_state_tpssd3_react_oo_opt_cosmo.xyz" "o2_state_tpssd3_oh2_opt_cosmo.xyz" "o2_state_tpssd3_react_oh_opt_cosmo_singlet.xyz"
"o2_state_tpssd3_prod_oh_opt_cosmo.xyz" "o2_state_tpssd3_o_opt_cosmo.xyz"

for (i=1; i<9; i++) {
   frame @i
    zoom 85
    rotate x 148
    rotate y 75
    rotate z -92
    select all; wireframe 40; monitor 49 50; monitor 49 1; monitor 49 10; monitor 49 30;
    fname = "frame_a" + @{i} + ".jpg"
    write jpg @{fname}
    rotate z 92
    rotate y -75
    rotate x -148
}

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