On behalf of the MESMER team, we are delighted to announce that MESMER 5.2 (Master Equation Solver for Multi Energy-well Reactions) is now available for download.
MESMER is designed to analyze and simulate reactions in the gas phase that take place on a potential energy surface that is characterized by having one or more potential wells, and which are typically described by rate coefficients that depend on pressure (or concentration) as well as temperature. MESMER allows you to simulate systems over a wide range of pressures and temperatures, extract rate coefficients, analyze experimental data, fit model parameters and represent rate coefficients in formats that can be used directly in large scale simulations (e.g. Cantera or Chemkin).
The Windows installer and Linux tar file are located at:
The source can also be viewed and downloaded from this site. There are also bug and feature request tracking facilities which we encourage you to use.
This is a maintenance release which addresses the following issues:
• An issue relating to electronic spin multiplicity of atomic species such that it was not being correctly accounted for when densities of states were convolved, has been addressed. We strongly recommend that users studying reactions involving atomic species re-run related calculations. We thank our colleague Prof. John Plane for bring this problem to our attention.
• An issue relating the convolution of the density of states, when the density of states has a very strong dependency on energy, has been addressed. We thank Charles McGill of North Carolina State University, US for bringing this problem to our attention.
• The control keyword me:testMicroRates has been altered to include attributes that allow the specification of the temperature range and interval over which the test should be performed (see section 7.3.5). We thank Charles McGill of North Carolina State University, US for suggesting this change.
• The set of energy units in which rotational constants can be specified has been extended to include GHz (see section 7.3.1). We thank Jesús Miguel Huamán Cjumo of Universidad Nacional de Ingeniería, Peru for suggesting this change.
• The output format for the analytical representation methods has been extended to include the NASA polynomial expressions for the stable species involved in the scheme. We thank Chong-Wen Zhou of Beihang University, Beijing, China for suggesting this change.
If you have any comments or suggestions, please do not hesitate to let us know, either through the above site or by email (Mark Blitz([log in to unmask]) and Struan Robertson ([log in to unmask]) would be very happy to receive feedback).
More information is available at the MESMER website: http://www.chem.leeds.ac.uk/mesmer.html
Also some of the implementation details of MESMER are described in Journal of Physical Chemistry A, 9545−9560, 116 (2012).
A web based graphical user interface for creating MESMER input files, develop by Dr. Xiaoqing You and colleagues of the University of Tsinghua, in collaboration with the MESMER team, is available for testing and can be found at the following address:
Dr. You and the MESMER team would welcome feedback on this interface.
Mark Blitz and Struan Robertson
To join or leave the molecular-dynamics-news email list, go to: