Example

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Example

The following example reads a set of PDB coordinate files and merges them into a single trajectory file. Note that only X,Y,Z coordinates are saved in the trajectory file. The B and Q column information in the PDB file is lost.

evaluate ($count=0)
for $1 in ( a.pdb b.pdb c.pdb d.pdb e.pdb ) loop main
    evaluate ($count=$count+1)
    if ($count=1) then
        write trajectory
             output=trajectory.dcd
             ascii=false
        end
    else
        write trajectory 
            next
        end
    end
    write trajectory
         reset
    end
end loop main

Xplor-NIH 2025-03-21