PDBINERTIA Calculates intertia tensor from PDB coordinates.
Download

PDBINERTIA Ranking & Summary

PDBINERTIA Tags

calculate pdb inertia calculate intertia PDB coordinates intertia tensor

PDBINERTIA Description

Calculates intertia tensor from PDB coordinates. PDBINERTIA is designed to calculate the principal moments of inertia for the atoms in a standard pdb file. By default PDBINERTIA 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.Currently PDBINERTIA only reads the lines starting with the 'ATOM' keyword and only recognizes the atoms H, C, N, O, P, S. Here are some key features of "PDBINERTIA": · Usage: pdbinertia infile.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 is the name of the pdb file · outfile.pdb is the name of the file to be output if the -r or -t flags are specified. What's New in This Release: · Updated sample test files.

PDBINERTIA Related Software