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| − | == Introduction ==
| + | {{warning}} All content from this page has been transferred to a [https://github.com/emartineznunez/AutoMeKin [[File:gh.jpg|40px|link=]] repository], and this site will no longer receive support. |
| − | <div style="column-count:2;-moz-column-count:2;-webkit-column-count:2">
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| − | [[File:Automekin.png|center]]
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| − | AutoMeKin (formerly ''tsscds'') has been designed to discover reaction mechanisms in an automated fashion. Transition states are located using MD simulations and Graph Theory algorithms. Monte Carlo simulations afford kinetic results. The only input is a starting structure in XYZ format. The method is described in these two publications: [http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract 1]
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| − | [http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract 2]. At present [http://openmopac.net/ MOPAC2016], [https://www.entos.info/ Entos Qcore] and Gaussian 09 (G09) are interfaced with AutoMeKin. The program has been tested on the following Linux distros: CentOS 7, Red Hat Enterprise Linux and Ubuntu 16.04.3 LTS.
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| − | To give you a flavor of the capabilities of the program you can try our [http://rxnkin.usc.es/amk/ web interface]
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| − | [[File:Web.png|center]] | |
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| − | </div>
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| − | | |
| − | == Authors==
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| − | George L. Barnes, David R. Glowacki, Sabine Kopec, Emilio Martinez-Nunez, Daniel Pelaez-Ruiz, Aurelio Rodriguez, Roberto Rodriguez-Fernandez, Robin J. Shannon, James J. P. Stewart, Pablo G. Tahoces and Saulo A. Vazquez
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| − | | |
| − | '''Address'''<br />
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| − | Departamento de Química Física, Facultade de Química, Avda. das Ciencias s/n, 15782 Santiago de Compostela, SPAIN<br />
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| − | [mailto:emilio.nunez@usc.es email me]
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| − | | |
| − | ==License==
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| − | MIT License
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| − | Copyright (C) 2020 George L. Barnes, David R. Glowacki, Sabine Kopec,
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| − | Emilio Martinez-Nunez, Daniel Pelaez-Ruiz, Aurelio Rodriguez,
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| − | Roberto Rodriguez-Fernandez, Robin J. Shannon, James J. P. Stewart,
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| − | Pablo G. Tahoces and Saulo A. Vazquez
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| − | Permission is hereby granted, free of charge, to any person obtaining a copy
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| − | of this software and associated documentation files (the "Software"), to deal
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| − | in the Software without restriction, including without limitation the rights
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| − | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
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| − | copies of the Software, and to permit persons to whom the Software is
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| − | furnished to do so, subject to the following conditions:
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| − | The above copyright notice and this permission notice shall be included in all
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| − | copies or substantial portions of the Software.
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| − | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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| − | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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| − | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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| − | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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| − | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
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| − | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
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| − | SOFTWARE.
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| − | | |
| − | ==Install the code==
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| − | To install the code follow the [[Installation instructions]]
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| − | ==Tutorial==
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| − | Download [[Media:tutorial2021.pdf| tutorial ]]<br />
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| − | ==Program execution==
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| − | Unless you donwloaded the singularity container (in that case skip this step), to start using any of the scripts of the program, load the amk/20XX module:
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| − | <code>module load amk/20XX</code>
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| − | To run the low-level calculations use:
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| − | <code>nohup llcalcs.sh molecule.dat ntasks niter runningtasks >llcalcs.log 2>&1 &</code>
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| − | | |
| − | where:<br />
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| − | <code>molecule</code> is the name of your molecule<br />
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| − | <code>ntasks</code> is the number of tasks<br />
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| − | <code>niter</code> is the number of iterations<br />
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| − | <code>runningtasks</code> is the number of simultaneous tasks
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| − | To run the high-level calculations use:
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| − | <code>nohup hlcalcs.sh molecule.dat runningtasks >hlcalcs.log 2>&1 &</code>
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| − | For more details, follow the instructions given in the [[Media:Tutorial2020.pdf| tutorial ]]
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| − | ==References and citations==
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| − | These four publications must be cited in any work presenting results obtained with our software:
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| − | <div style="column-count:2;-moz-column-count:2;-webkit-column-count:2">
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| − | <ol start="1">
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| − | <li>[http://onlinelibrary.wiley.com/doi/10.1002/jcc.23790/abstract <span style="font-size:100%">E. Martínez-Núñez J. Comput. Chem. 2015, 36, 222</span>]</li>
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| − | <li>[http://pubs.rsc.org/en/content/articlelanding/2015/cp/c5cp02175h#!divAbstract <span style="font-size:100%">E. Martínez-Núñez Phys. Chem. Chem. Phys. 2015,17, 14912</span>]</li>
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| − | <li>[https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.25370 <span style="font-size:100%">A. Rodriguez, R. Rodriguez-Fernandez, S.A. Vazquez, G.L. Barnes, J.J.P. Stewart, E Martínez-Nuñez, J. Comput. Chem. 2018, 39, 1922</span>]</li>
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| − | <li>[http://OpenMOPAC.net <span style="font-size:100%">J. J. P. Stewart, MOPAC2016, Stewart Computational Chemistry: Colorado Springs, CO, USA, HTTP://OpenMOPAC.net, 2016.</span>]</li>
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| − | </ol>
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| − | </div>
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| − | | |
| − | Publications using AutoMeKin:
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| − | <div style="column-count:2;-moz-column-count:2;-webkit-column-count:2">
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| − | <ol start="5">
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| − | <li>[https://www.sciencedirect.com/science/article/pii/S0040402019311573 <span style="font-size:100%"> A. Esteban et al. Tetrahedron 2020, 76, 130764</span>]</li>
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| − | <li>[https://onlinelibrary.wiley.com/doi/full/10.1002/syst.201900024 <span style="font-size:100%"> R. A. Jara-Toro et al. ChemSystemsChem 2020, 2, e1900024</span>]</li>
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| − | <li>[https://www.frontiersin.org/articles/10.3389/fchem.2019.00576/full <span style="font-size:100%"> R. Panades-Barrueta et al. Frontiers in Chemistry 2019, 7, 576</span>]</li>
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| − | <li>[https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26008 <span style="font-size:100%"> S. Kopec et al. Int. J. Quantum Chem. 2019, 119, e26008 </span>]</li>
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| − | <li>[https://pubs.acs.org/doi/10.1021/acs.jpca.9b01779 <span style="font-size:100%">V. Macaluso et al. J. Phys. Chem. A 2019, 123, 3685-3696</span>]</li>
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| − | <li>[https://www.mdpi.com/1420-3049/23/12/3156 <span style="font-size:100%">S. A. Vázquez et al. Molecules 2018, 23, 3156</span>]</li>
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| − | <li>[https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.25370 <span style="font-size:100%">A. Rodríguez et al. J. Comput. Chem. 2018, 39, 1922-1930</span>]</li>
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| − | <li>[https://pubs.acs.org/doi/10.1021/acs.jpca.8b02949 <span style="font-size:100%">D. Ferro-Costas et al. J. Phys. Chem. A 2018, 122, 4790-4800</span>]</li>
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| − | <li>[https://www.sciencedirect.com/science/article/pii/S0010218018300105 <span style="font-size:100%">Y. Fenard et al. Combust. Flame. 2018, 191, 252-269</span>]</li>
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| − | <li>[http://iopscience.iop.org/article/10.3847/1538-4357/aa8ea7/meta <span style="font-size:100%">M. J. Wilhelm et al. ApJ. 2017, 849, 15</span>]</li>
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| − | <li>[http://pubs.rsc.org/en/content/articlelanding/2017/sc/c7sc00549k#!divAbstract <span style="font-size:100%">J. A. Varela et al. Chem. Sci 2017, 8, 3843-3851</span>]</li>
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| − | <li>[http://pubs.rsc.org/-/content/articlelanding/2016/cp/c6cp01657j#!divAbstract <span style="font-size:100%">E. Rossich-Molina et al. Phys. Chem. Chem. Phys. 2016, 18, 22712-22718</span>]</li>
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| − | <li>[http://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp07759a#!divAbstract <span style="font-size:100%">R. Pérez-Soto et al. Phys. Chem. Chem. Phys. 2016, 18, 5019-5026</span>]</li>
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| − | <li>[http://pubs.rsc.org/en/content/articlelanding/2015/cp/c4cp05626d#!divAbstract <span style="font-size:100%">S. A. Vázquez and E. Martínez-Núñez, Phys. Chem. Chem. Phys. 2015, 17, 6948-6955</span>]</li>
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| − | </ol>
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| − | </div>
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| − | | |
| − | ==Changelog==
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| − | Consult the [[Latest changes]]
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| − | | |
| − | ==Web interface==
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| − | AutoMeKin can be used through our [http://rxnkin.usc.es/amk/ web interface].
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| − | | |
| − | ==News==
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| − | The improvements briefly described below are available in AutoMeKin2020.
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| − | AutoMeKin has been interfaced with [https://www.entos.info/ Entos Qcore]
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| − | AutoMeKin has been interfaced with BXDE to enhance its efficiency ([https://onlinelibrary.wiley.com/doi/full/10.1002/syst.201900024 <span style="font-size:100%"> R. A. Jara-Toro et al. ChemSystemsChem doi: 10.1002/syst.201900024</span>]).
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| − | The method has also been recently generalized in a collaboration with Dani Pelaez and co-workers to study van der Waals structures ([https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26008 <span style="font-size:100%"> S. Kopec et al. Int. J. Quantum Chem. 2019, 119, e26008 </span>]) and also to generate sum-of-products PESs for quantum dynamics ([https://www.frontiersin.org/articles/10.3389/fchem.2019.00576/full <span style="font-size:100%"> R. Panades-Barrueta et al. Frontiers in Chemistry 2019, 7, 576</span>]).
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| − | Return to [[#toc|Contents]]
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| − | | |
| − | Return to [[Main_Page]]
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repository, and this site will no longer receive support.
