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([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:
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: [log in to unmask]
To join or leave the molecular-dynamics-news email list, go to:
http://www.jiscmail.ac.uk/lists/molecular-dynamics-news.html
|
