RMG - Reaction Mechanism Generator / News: Recent posts

Please note that the sourceforge version of RMG, written in Java is no longer active.
Please find the latest version of RMG written in Python here: http://reactionmechanismgenerator.github.io

RMG 4.0.1 is a bug-fix release, primarily addressing a problem with liquid phase solvation energy predictions. Updates include:

• Fix a bug predicting thermochemistry of species in solution at temperatures other than 298 K. (Prior versions had an incorrect enthalpy of solvation leading to erroneous temperature dependence, although the Gibbs free energy at 298 K would have been correct).
• Solvation parameter predictions improved for several classes of species.
• Example input files for using the stand-alone Abraham parameter estimator (for solvation predictions) are now provided.
• Seed mechanisms may now contain reactions with up to four products.

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... read more

We are pleased to announce the release of RMG version 3.3.

This version includes better support for liquid phase systems, and other important improvements and bug fixes. We recommend upgrading for all users of RMG. We have also overhauled the installation instructions.
Please let us know how you get on with the new version - your feedback helps us improve RMG for all users.

You can find RMG 3.3 at http://rmg.sourceforge.net/... read more

After nearly two years of development, the RMG team is proud to present the release of RMG version 3.0. New features include:

* Cocurrent generation of a reaction mechanism over multiple temperature and pressure conditions

* Automatic time and conversion stepping when no intermediate points specified

* A new open-source module for handling pressure-dependent reaction networks

* On-the-fly generation of InChI strings for species... read more

RMG 2.0 has been released. The source code of the software, the manual and sample initialization files are provided with this release. For the previous release RMG 1.0 see the website http://web.mit.edu/cfgold/www/RMG/