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<p>Hola,<br>
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.<br>
Saludos,<br>
horacio grinberg<br>
<br>
<br>
<br>
----- Mensaje reenviado de Mark Blitz <<a href="mailto:M.Blitz@LEEDS.AC.UK">M.Blitz@LEEDS.AC.UK</a>> -----<br>
Fecha: Sat, 27 Feb 2016 17:19:21 +0000<br>
De: Mark Blitz <<a href="mailto:M.Blitz@LEEDS.AC.UK">M.Blitz@LEEDS.AC.UK</a>><br>
Responder-A: Mark Blitz <<a href="mailto:M.Blitz@LEEDS.AC.UK">M.Blitz@LEEDS.AC.UK</a>><br>
Asunto: MESMER 4.1<br>
Para: <a href="mailto:MOLECULAR-DYNAMICS-NEWS@JISCMAIL.AC.UK">MOLECULAR-DYNAMICS-NEWS@JISCMAIL.AC.UK</a><br>
<br></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB">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.</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB">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).</span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB">The Windows installer and Linux tar file are located at:</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"><a href="http://sourceforge.net/projects/mesmer/">http://sourceforge.net/projects/mesmer/</a></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB">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.</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB">The following new features have been implemented:</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> Thermodynamic table altered to allow both analytical and density of states based calculation of thermodynamic functions to be reported and so compared.</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> Heat capacity added to Thermodynamic table.</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> Error propagation method added.</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> Quantum mechanical hindered rotor method has been extended to include sine terms for the expansion of the angular dependent internal moment of inertia.</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> A number of bug fixes have been made.</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB">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 (<a href="mailto:M.Blitz@leeds.ac.uk">M.Blitz@leeds.ac.uk</a>), Struan Robertson (<a href="mailto:struanhrobertson@gmail.com">struanhrobertson@gmail.com</a>) and Robin Shannon (<a href="mailto:r.shannon@gmail.com">r.shannon@gmail.com</a>) would be very happy to receive feedback).</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB">More information is available at the MESMER website: <a href="http://www.chem.leeds.ac.uk/mesmer.html">http://www.chem.leeds.ac.uk/mesmer.html</a></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB">Also some of the implementation details of MESMER are described in Journal of Physical Chemistry A, 9545-9560, 116 (2012).</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB">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:</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"><a href="http://www.cce.tsinghua.edu.cn:8000/">http://www.cce.tsinghua.edu.cn:8000/</a></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB">Dr. You and the MESMER team would welcome feedback on this interface.</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB">The MESMER team also participate in the MEIC (Master Equation Inter-Comparison), details of which are available from Prof. John Barker (<a href="mailto:jrbarker@umich.edu">jrbarker@umich.edu</a>).</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB">Regards,</span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB"> </span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;color:black;mso-fareast-language:EN-GB">Mark Blitz</span></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Courier New";color:black;mso-fareast-language:EN-GB"> </span></p>
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<p><br>
<br>
----- Terminar mensaje reenviado -----<br></p>
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