CCL: MESMER 5.1



 Sent to CCL by: "Mark Andrew Blitz" [m.blitz!^!leeds.ac.uk]
 Dear Colleague,
 On behalf of the MESMER team, we are delighted to announce that MESMER
 5.1 (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:
 http://sourceforge.net/projects/mesmer/
 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.
 The following new features have been implemented:
 New features:
 	Direct analysis of trace data.
 	Addition of Canonical Rate Calculator for use in conjunction with
 irreversible exchange reactions.
 	Addition of full classical coupled internal-external rotor
 density of states calculator.
 	Extension of the analytic representation facility to include the
 Plog representation.
 Bug fixes, Input Format and Other Changes:
 	An issue that caused MESMER 5.0 to crash on some Linux platforms
 when run in parallel has been addressed.
 	An issue with the derivedFrom key word that allowed certain
 variables to be related during a fitting exercise has been addressed.
 	The keyword RRKM replaces the deprecated keyword SimpleRRKM for
 the specification of an RRKM based microcanonical rate calculator, though
 the latter keyword will continue to function.
 	Further to user feedback, the keyword
 me:ForceMacroDetailedBalance has been set to apply at all times, that is
 detailed balance will be enforced when macroscopic rate coefficients are
 calculated. Previous behavior can be restored if required.
 	The MesmerILT method for determining microcanonical rate
 coefficients has been altered so as to observe the limits on n parameter
 of the modified Arrhenius form.
 	The conversion factor used to convert inertia tensor elements
 into rotational constants has been altered so that it is consistent with
 the other fundamental constants used within MESMER. This may mean small
 changes in partition functions and densities of states.
 	For users compiling MESMER for parallel execution on Windows
 using Visual Studio, a new configuration MPIRelease has been added to
 simplify the procedure.
 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(M.Blitz{:}leeds.ac.uk) and Struan Robertson
 (struanhrobertson{:}gmail.com) 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, 95459560, 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:
 http://www.cce.tsinghua.edu.cn:8000/
 Dr. You and the MESMER team would welcome feedback on this interface.
 We would like to acknowledge useful discussion and feedback from Prof.
 Timo Pekkanen of the University of Helsinki and Charles McGill of NCSU.
 Regards,
 Mark Blitz and Struan Robertson
 Mark Blitz
 School of Chemistry,
 University of Leeds,
 Woodhouse Lane,
 Leeds LS2 9JT. U.K.
 Tel 0113 343 6594
 Email: M.Blitz{:}leeds.ac.uk