Overview

fwrap is a Perl script that allows parallel execution of FREALIGN on an HPC (High Performance Cluster). It relies upon the EM-Perl package for much of its functionality.

Some preliminary information (subject to change) is available. More information and the preliminary release are TBA.

FREALIGN is developed by Niko Grigorieff, at Brandeis University, Waltham, Massachusetts.

Features

• Allows the use of any number of processors for refinement using modes 1, 2, 3, 4.
• Allows use of either ssh or rsh for launching of parallel jobs.
• Allows the use of progressively varying values for any FREALIGN variable.
• Supports automatic filtering of each cycle's output volume with bfactor.exe.
• Supports use of a cycle's output phase residual as input for the next round.
• Each parallel refinement is followed by a serial reconstruction (mode 0) to merge the data.
• Performance scales well, as long as the login node has high availability to run the serial reconstructions.