CCL: MESMER 6.0



 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
 6.0 (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.
 In this release the following new features have been added:
 	The fitting of trace data has been extended to include trace
 weights.
 	The inverse Laplace transform (ILT) method has been extended to
 include an optionally second Arrhenius form.
 	A new reaction type has been added that approximately models the
 distribution produced as a consequence of a bimolecular exchange
 reaction.
 	The Fourier Grid methods has been extended to allow the reduced
 (or effective) mass to be calculated for bend and wag modes.
 	The specification of the initial distribution of type Boltzmann
 has been extended to include an excitation energy to allow approximate
 modelling of photo-excitation. We thank Emilio Martnez Nez,
 Departamento de Qumica Fsica, Universidade de Santiago de Compostela,
 Spain for suggesting this change.
 	Eckart Tunneling has been extended so that barrier heights
 (forward and reverse) can be specified explicitly. We thank Tom
 Stephenson, Swathmore College, U.S. for suggesting this change.
 	PTSets input has been extended to allow specification of
 intervals by a multiplicative factor, as well as an increment, allowing
 easier fall-off calculations. We also thank Matt Johnson of MIT for
 bringing an issue with an earlier version of this facility to our
 attention.
 Other changes and issues addressed:
 	An issue with the basic potential used for the coupled classical
 rotors method has been rectified. We thank Timo Pekkanen of the
 University of Helsinki, for bringing the issue to our attention
 	An issue relating to the calculation of equilibrium fractions for
 the case of very deep wells has been addressed. We thank our colleague
 Prof. John Plane for bring this problem to our attention.
 	An issue with the processing of transition states by the
 Thermodynamic table method has been rectified. We thank Charles McGill of
 North Carolina State University for bring this issue to our attention.
 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.mesmergui.cn/
 Dr. You and the MESMER team would welcome feedback on this interface.
 Regards,
 Mark Blitz and Struan Robertson