Inertia and Diffusion Tensors

© Copyright 1996, Arthur G. Palmer, III.

This package contains executable files for SGI and LINUX computers and test files for the following programs:

pdbinertia
Calculates intertia tensor from PDB coordinates.

Version History

1.0 Initial public release

1.1 Altered normalization of moments of inertia

1.11 Updated sample test files

download the LINUX version of the pdbinertia program.
download the Macintosh Intel version of the pdbinertia program.

R2R1_diffusion
Calculates diffusion tensor from 15N R2/R1 experimental relaxation data.

Version History

1.0 Initial public release

1.1 Fixed error in rotating molecule to diffusion frame

1.11 Fixed error in handling negative square roots

download the LINUX version of the r2r1_diffusion program.
download the Macintosh Intel version of the r2r1_diffusion program.

quadric_diffusion
Calculates diffusion tensor from 15N and 13C relaxation data using local diffusion approximation.

Version History

1.0 Initial public release

1.1 Fixed error in rotating molecule to diffusion frame

1.11 Fixed error in F statistic comparing axial and anisotropic models

1.12 Fixed error in reporting Dxx/Dyy values and added "tmest" functionality to r2r1_tm program

1.13 Added override to default bond lengths and CSA values

 

If you need access to source code or executables for other computer architectures, please contact Arthur G. Palmer (agp6@columbia.edu).

Hierarchical links

Over to the Curve Fit page

Over to the relax_scripts page

Palmer Group Home Page