Difference between revisions of "PALES"
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Revision as of 16:32, 10 August 2012
Description
PALES is a software for analysis of residual dipolar couplings. Its main component is the PALES (Prediction of ALignmEnt from Structure) simulation that predicts the magnitude and orientation of a sterically induced alignment tensor from a solute's (protein/nucleic acid/oligosaccharide) three-dimensional shape. This can be used to validate the correctness of derived structures, to distinguish monomeric from multimeric structures and to evaluate multiple-conformer models for flexible proteins. In addition, features for analysis of experimental dipolar couplings and dipolar coupling tensors are available, such as best-fitting a dipolar coupling tensor to its corresponding 3D structure.
Execution Environment and Modules
To use pales with the environment modules system at HPC the following commands are available:
Get module information for pales:
$module spider pales
Load the default application module:
$module load pales
The modulefile for this software adds the directory with executable files to the shell execution PATH and sets the following environment variables:
- HPC_PALES_DIR - directory where pales is located.