CCL: MESMER 5.0



 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
 5.0 (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.
 The following new features have been implemented:
 	MPI parallelization of MESMER.
 	Extended fragmentation distribution.
 	New class for reading in density of states.
 	Implementation of the 1D Fourier grid vibrational state
 calculator.
 	Implementation of the Zhu-Nakamura non-adiabatic microcanonical
 rate coefficient algorithm.
 Other changes:
 	The reporting of errors from a fitting exercise has been altered,
 such that if explicit error estimates for each data point appear in the
 input file then a goodness of fit is calculated, otherwise errors in
 parameters are estimated on the basis of ^2 per degree of freedom of
 unity.
 	A new molecular property, me:TSOpticalSymmetryNumber, has been
 added that allows the specification of the number of transition state
 optical isomers.
 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 Zachary
 Buras and Matthew Johnson of MIT 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