CCL: MESMER 5.0
- From: "Mark Andrew Blitz"
- Subject: CCL: MESMER 5.0
- Date: Mon, 12 Jun 2017 04:27:00 -0400
Sent to CCL by: "Mark Andrew Blitz" [m.blitz[-]leeds.ac.uk]
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:
The source can also be viewed and downloaded from this site. There are
also bug and feature request tracking facilities which we encourage you
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
Implementation of the Zhu-Nakamura non-adiabatic microcanonical
rate coefficient algorithm.
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
A new molecular property, me:TSOpticalSymmetryNumber, has been
added that allows the specification of the number of transition state
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
More information is available at the MESMER website:
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:
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.
Mark Blitz and Struan Robertson
School of Chemistry,
University of Leeds,
Leeds LS2 9JT. U.K.
Tel 0113 343 6594
Email: M.Blitz : leeds.ac.uk