PDB Inertia
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The program pdbinetia 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, Fe.
© Copyright 1998, Arthur G. Palmer, III
pdbinertia is now available as compiled executables for Linux and Macintosh OSX operating systems.
If you download the program and decide to use it, then please email agp6@columbia.edu, so that we can add you to our users list. This way we can reach you with bug reports and updates. If you download the program, please check this site frequently for updates in case of bug fixes (and please send email regarding any bugs you think you find).
If you need access to source code or executables for other computer architectures, please contact Arthur G. Palmer (agp6@columbia.edu).
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.