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PDBINERTIA

The program pdbinertia calculates the principal moments of inertia for the atoms in a standard pdb file. By default the program writes the moments of inertia to standard output. Optionally, the program can output a new pdb file in which the molecule is translated so that its center of mass is located at the origin and rotated so that the moments of inertia are aligned with the Cartesian axes. At present, the program only reads lines starting with the 'ATOM' keyword and only recognizes the atoms H, C, N, O, P, S.

Usage: pdbinertia [-rt] infile.pdb [outfile.pdb]
-r
Output a translated and rotated pdb file. The output file name must be provided. The -r flag implies the -t flag.

-t
Output a translated pdb file. The output file name must be provided.

infile.pdb
Name of the pdb file

outfile.pdb
Name of the file to be output if the -r or -t flags are specified.

Updated 9/23/97 by Arthur G. Palmer (agp6@columbia.edu)