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RMG 4.0 Released

We are proud to announce the release of RMG version 4.0.

Changes since the previous version (3.3) include:
- Support for sulfur (divalent) has been added, including many new thermo groups and reaction families.
- Improved support for automatic MM4 calculations to estimate the thermochemistry of cyclic molecules, including a new hybrid mode for reducing the number of MM4 calculations by first checking an existing database for corrections.
- A new reaction family for R group substitution on ethers has been added.
- RMG can now be constrained to only run pressure dependence for small molecules.
- Some Fortran modules now run as listener subprocesses to reduce the overhead of forking new processes, making RMG jobs run quite a bit faster.
- A new method for restarting jobs has been added, via saving of a new condition file on output with all of the final model core species.
- Some settings can now be optionally controlled using environment variables, particularly in the setting of output and scratch directories.
- Many new rate rules have been added, corrected, or otherwise improved.
- Many other bugfixes

Please let us know how you like the new version - your feedback helps us improve RMG for all users. Any bugs or feedback should be sent to rmg_dev@mit.edu.

You can download RMG v4.0 at http://rmg.sourceforge.net in either tarball or windows executable format.

Happy new year!

Thank you,

The RMG Developers
rmg_dev@mit.edu

Posted by Connie Gao 2013-01-24

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