i-PI 2.0: A universal force engine for advanced molecular simulations

Autor: Ondrej Marsalek, Gareth A. Tribello, Venkat Kapil, Igor Poltavsky, David M. Wilkins, Alexandre Tkatchenko, Benjamin A. Helfrecht, Jelle Wieme, Veronique Van Speybroeck, Thomas D. Kühne, Robert H. Meißner, Wei Fang, Clémence Corminboeuf, David E. Manolopoulos, Thomas E. Markland, Michele Ceriotti, Alice Cuzzocrea, Steven Vandenbrande, Jan Kessler, Bingqing Cheng, Yair Litman, Mariana Rossi, Thomas Spura, Riccardo Petraglia, Sébastien P. Bienvenue, Jeremy O. Richardson, Przemysław Juda

Publikováno v: Computer Physics Communications
Kapil, V, Rossi, M, Marsalek, O, Petraglia, R, Litman, Y, Spura, T, Cheng, B, Cuzzocrea, A, Meißner, R H, Wilkins, D M, Helfrecht, B A, Juda, P, Bienvenue, S P, Fang, W, Kessler, J, Poltavsky, I, Vandenbrande, S, Wieme, J, Corminboeuf, C, Kühne, T D, Manolopoulos, D E, Markland, T E, Richardson, J O, Tkatchenko, A, Tribello, G A, Van Speybroeck, V & Ceriotti, M 2018, ' i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations ', Computer Physics Communications . https://doi.org/10.1016/j.cpc.2018.09.020
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Computer Physics Communications, 236
COMPUTER PHYSICS COMMUNICATIONS

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ab5e4a9c4580ddf4e2b38e1622e3a304
https://doi.org/10.1016/j.cpc.2018.09.020

Assessing the accuracy of improved force-matched water models derived fromAb initiomolecular dynamics simulations

Autor: Jan Kessler, Jadran Vrabec, Hendrik Wiebeler, Thomas Spura, Gábor Rutkai, Thomas D. Kühne, Andreas Köster

Publikováno v: Journal of Computational Chemistry. 37:1828-1838

The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting forc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b80c971b8a11951b2983ed29a8344b71
https://doi.org/10.1002/jcc.24398

Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations

Autor: Andreas, Köster, Thomas, Spura, Gábor, Rutkai, Jan, Kessler, Hendrik, Wiebeler, Jadran, Vrabec, Thomas D, Kühne

Publikováno v: Journal of computational chemistry. 37(19)

The accuracy of water models derived from ab initio molecular dynamics simulations by means on an improved force-matching scheme is assessed for various thermodynamic, transport, and structural properties. It is found that although the resulting forc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::fd7dda558bb0a8ad6d813b95cc44d170
https://pubmed.ncbi.nlm.nih.gov/27232117

Discrete objective-based control for self-optimizing systems

Autor: Andria A. Remirez, Ansgar Trächtler, Martin Krüger, Jan Kessler

Publikováno v: ACC

In this contribution we present a new, objective-based controller which works on the basis of a Pareto set, that is the solution of a multiobjective optimization problem. The controller can be used for self-optimizing systems to adapt the system beha

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9df9228951ef3a0027806183055dc4d6
https://doi.org/10.1109/acc.2013.6580357

Application of single antigen lines (SALs) for cellular cytotoxicity testing

Autor: Ilias Doxiadis, Frans H.J. Claas, Yvonne Zoet, Jan Kessler, Jessica Harskamp, Arend Mulder

Publikováno v: Human Immunology. 66:118

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::41793758b854aa63a6e96c0adae84c13
https://doi.org/10.1016/j.humimm.2005.08.226