[Depfis] Fwd: MESMER 4.1

[grinberg en df.uba.ar]

Hola,
  Aquí reenvío un paquete conteniendo una serie de códigos
computaconales que podría ser de interés para uso en teoría de
reacciones, aplicaciones termodinámicas, varios tipos de simulaciones
asociadas a superficies de energía potencial, etc.
  Saludos,
  horacio grinberg

  ----- Mensaje reenviado de Mark Blitz <M.Blitz en LEEDS.AC.UK> -----
  Â  Â  Â  Fecha: Sat, 27 Feb 2016 17:19:21 +0000
  Â  Â  Â  Â  Â De: Mark Blitz <M.Blitz en LEEDS.AC.UK>
  Responder-A: Mark Blitz <M.Blitz en LEEDS.AC.UK>
  Â  Â  Â Asunto: MESMER 4.1
  Â  Â  Â  Â Para: MOLECULAR-DYNAMICS-NEWS en JISCMAIL.AC.UK

On behalf of the MESMER team, I am delighted to announce that MESMER 4.1
(Master Equation Solver for Multi Energy-well Reactions) is now available
for download.

 

MESMER is designed to analyse 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, analyse 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:

 

               Thermodynamic table altered to allow both
analytical and density of states based calculation of thermodynamic
functions to be reported and so compared.

               Heat capacity added to Thermodynamic table.

               Error propagation method added.

               Quantum mechanical hindered rotor method has
been extended to include sine terms for the expansion of the angular
dependent internal moment of inertia.

               A number of bug fixes have been made.

 

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 en leeds.ac.uk), Struan Robertson (struanhrobertson en gmail.com) and
Robin Shannon (r.shannon en 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, 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.

 

The MESMER team also participate in the MEIC (Master Equation
Inter-Comparison), details of which are available from Prof. John Barker
(jrbarker en umich.edu).

 

 

Regards,

 

 

Mark Blitz

 

 

 

 

To join or leave the molecular-dynamics-news email list, go to:
http://www.jiscmail.ac.uk/lists/molecular-dynamics-news.html

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