Aperçu
Opt'n Path is a free software to construct and optimize reaction paths. Its originality lies in the 'chemical' way used for the path construction: reactants and products are described in terms of chemical groups. This makes Opt'n Path very efficient for the construction of the initial path, as well as for the path optimization towards the Minimum Energy Path.
To compute energies and forces along the reaction path, Opt'n Path is coupled to 'energetic engines' such as Gaussian, MOPAC2016, VASP, Siesta or TurboMole for example. One can also use any code using formatted files.
- Site web : http://pfleurat.free.fr/ReactionPath.html
Suivi des demandes
Membres
Manager: Emmanuel Quemener, Paul Fleurat-Lessard
Developer: Christian Melkonian
Reporter: Carlos Silva Lopez, Edrisse Chermak, Mohamed Amine LAZOURGUI, Aggarwal Komal, Andreas Stegmueller, Anne Milet, Arnaud Jaoul, Asara Gian Giacomo, Aziz Elkechai, Benjamin Schweitzer, Brandon Plaisance, Bruno Pascucci, Carine Michel, Celine Dupont, Cerasela Iliana Calugaru, Choksi Salil Tej, Chrinide Wu, Christian Melkonian, Daniel S Wei, Darren Rhodes, Dianyong Tang, Dr Temelso, Eric Clot, Etienne Grau, Evans Monyoncho, Federico Calle Vallejo, Florian Goltl, Frederic Labat, Frédéric Celerse, Frédéric GAULUET, imran khan, Itziar Goikoetxea, Janos Daru, Jason Aaron Barton, Jean-François Paul, Jeffrey Greeley, Jerry Lin, john chuang, John J. Low, Joseph John Carey, Josua Pecher, Julian Garrec, Kaustubh Ashok Joshi, Kim Larmier, Lakshmipathi Senthilkumar, Lee Bartolotti, Lucile Martin, Ludovic Briquet, Malik Ali, Manuel Corral Valero, Marta Marin, Mokeddem Mohamed Yazid, Monica Calatayud, Nicolas Chéron, Oltean Mircea , Patrick Moreau, Paulo Nobody, Pierre Girard, Prokopis Andrikopoulos, Rafael Anez, Ralf Everaers, Ralf Tonner, Raphael Wischert, Roberto Schimmenti, Rodrigo A. Ormazabal-Toledo , Rolf David, romain ramozzi, Romain Reocreux, Rémy Fortrie, Sam Mouhssin, Sarah Gautier, Silaghi Marius-Christian, Simon Pang, Siyuan Li, Stefano Cignitti, Stephan Steinmann, Viorel Chihaia, Xavier Rozanska, Yuan Liu, Yuval Elbaz, ziyang wei