PROFASI  Version 1.5
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regularizer Class Reference

A program to regularize PDB structures. More...

Detailed Description

The goals of the program regularize are explained in detail in Regularization: approximating a protein structure. Usage:

regularize [OPTIONS] somefile.pdb

where options could be :


The simplest use case is

regularize abc.pdb

This produces two files min_etot.xml and min_rmsd.xml.

regularize -g -gr 0.5

The above will produce only a file min_rmsd.xml and stop either when the RMSD minimization process converges or when the RMSD value reaches 0.5 Å.

See Also
Regularization: approximating a protein structure

The documentation for this class was generated from the following file:

PROFASI: Protein Folding and Aggregation Simulator, Version 1.5
© (2005-2016) Anders Irbäck and Sandipan Mohanty
Documentation generated on Mon Jul 18 2016 using Doxygen version 1.8.2