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| − | == Automated Reaction Mechanisms and Kinetics (AutoMeKin)==
| + | {{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. |
| − | AutoMeKin has been designed to discover reaction mechanisms and solve the kinetics in an automated fashion, using chemical dynamics simulations. AutoMeKin obtains transition state (TS) guess structures from trajectory simulations performed at very high energies or temperatures. From the obtained TS structures, minima and product fragments are determined following the intrinsic reaction coordinate (IRC). Then, with all the stationary points, the reaction network is constructed. Finally, the kinetics is solved using the Kinetic Monte Carlo (KMC) method.
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| − | The program is interfaced with MOPAC2016 and Gaussian 09 (G09), but work is in progress to incorporate more electronic structure programs.
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| − | Details of the method are 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] | |
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| − | Users are encouraged to read the [http://forge.cesga.es/frs/?group_id=77&release_id=21 tutorial], which is thought to guide you through the various steps necessary to predict reaction mechanisms and kinetics of unimolecular decompositions. To facilitate the presentation, we consider, as an example, the decomposition of formic acid (FA).
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| − | 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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| − | == Authors==
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| − | George L. Barnes, Sabine Kopec, Daniel Peláez, Aurelio Rodríguez, Roberto Rodríguez-Fernández, James J. P. Stewart, Pablo Tahoces, Saulo A. Vázquez and<br /> Emilio Martínez-Núñez
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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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| − | A computer program for finding reaction mechanisms and solving the kinetics. Copyright (C) 2018 Emilio Martinez-Nunez, Aurelio Rodriguez, Roberto Rodriguez-Fernandez, Saulo Vazquez-Rodriguez, George L. Barnes and James J. P. Stewart
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| − | This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or any later version.
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| − | This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
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| − | You should have received a copy of the GNU General Public License along with this program. If not, see http://www.gnu.org/licenses/.
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| − | ==[http://forge.cesga.es/frs/?group_id=77&release_id=21 Download source code & tutorial]==
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| − | ==[[Installation instructions]]==
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| − | ==Program execution==
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| − | To start using any of the scripts of the program, you have to load tsscds/2018 module:
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| − | <code>module load tsscds/2018</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 [http://forge.cesga.es/frs/?group_id=77&release_id=21 tutorial]
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| − | ==[[References and citations]]==
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| − | ==[[Changelog]]==
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| − | ==News==
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| − | Use threads=1 in your input file (see the tutorial) to avoid multhreading in MOPAC calculations for much better performance
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repository, and this site will no longer receive support.
