PCAZip

Overview

A set of tools which implement the PCA-based trajectory compression method described in Meyer et al., J. Chem. Theor. Comp. 2006, 2, 251-258, and provide other tools to extract various useful information from the compressed files.

Version 4.0 is available. It was compiled with Intel Fortran 14.0.3 and MKL 11.1 .

Version 3.2 is available. It was compiled using the Intel 11.1 compilers.

The VMD plugins are not available.

Restrictions on use

These tools are provided under the terms of the Gnu Public License (GPL).

Set up procedure

Please load the module for the required version:

module load apps/intel-14.0/pcazip/4.0
module load apps/intel-11.1/pcazip/3.2

Running the application

There are a number of commands available:

• pcazip: compresses trajectory files.
• pcaunzip: Reinflates a pcazip-compressed trajectory file.
• pczdump: Extracts various useful information from a pcazip-compressed trajectory file.
• pczcomp: Basic program to compare two .pcz files.

Further info

• Basic help is available for each command. An example of how to access this:

  pcazip -help

• A PDF manual is installed on the CSF. The manual can then be viewed using evince:

  evince $PCA_DIR/PCAmanual*.pdf

• PCAzip website