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Sire

Table of Contents

Introduction

Sire is a free, open source, multiscale molecular simulation framework, written to allow computational modelers to quickly prototype and develop new algorithms for molecular simulation and molecular design. Sire is written as a collection of libraries, each of which contains self-contained and robust C++/Python building blocks. These building blocks are vectorised and thread-aware and can be streamed (saved/loaded) to and from a version-controlled and tagged binary format, thereby allowing them to be combined together easily to build custom multi-processor molecular simulation applications.

Restrictions / License Information

Sire is developed online and is released under the open source, GPL license. It is free to download and use. Note that Sire comes with no warranty and no guarantee of correctness. Please do not rely on Sire for commercial development.

Running Instructions

Jasper:

  module load application/sire/14_4

Grex:

  module load sire/14.4

System Grex Jasper
Version 14_4 14_4