Your browser doesn't support javascript.
loading
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.
Smith, Daniel G A; Lolinco, Annabelle T; Glick, Zachary L; Lee, Jiyoung; Alenaizan, Asem; Barnes, Taylor A; Borca, Carlos H; Di Remigio, Roberto; Dotson, David L; Ehlert, Sebastian; Heide, Alexander G; Herbst, Michael F; Hermann, Jan; Hicks, Colton B; Horton, Joshua T; Hurtado, Adrian G; Kraus, Peter; Kruse, Holger; Lee, Sebastian J R; Misiewicz, Jonathon P; Naden, Levi N; Ramezanghorbani, Farhad; Scheurer, Maximilian; Schriber, Jeffrey B; Simmonett, Andrew C; Steinmetzer, Johannes; Wagner, Jeffrey R; Ward, Logan; Welborn, Matthew; Altarawy, Doaa; Anwar, Jamshed; Chodera, John D; Dreuw, Andreas; Kulik, Heather J; Liu, Fang; Martínez, Todd J; Matthews, Devin A; Schaefer, Henry F; Sponer, Jirí; Turney, Justin M; Wang, Lee-Ping; De Silva, Nuwan; King, Rollin A; Stanton, John F; Gordon, Mark S; Windus, Theresa L; Sherrill, C David; Burns, Lori A.
Afiliação
  • Smith DGA; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
  • Lolinco AT; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
  • Glick ZL; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
  • Lee J; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
  • Alenaizan A; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
  • Barnes TA; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
  • Borca CH; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
  • Di Remigio R; Department of Chemistry, Centre for Theoretical and Computational Chemistry, UiT, The Arctic University of Norway, N-9037 Tromsø, Norway.
  • Dotson DL; Open Force Field Initiative, University of Colorado Boulder, Boulder, Colorado 80309, USA.
  • Ehlert S; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstraße 4, D-53115 Bonn, Germany.
  • Heide AG; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
  • Herbst MF; Applied and Computational Mathematics, RWTH Aachen University, Schinkelstr. 2, 52062 Aachen, Germany.
  • Hermann J; FU Berlin, Department of Mathematics and Computer Science, 14195 Berlin, Germany.
  • Hicks CB; Department of Chemistry, Stanford University, Stanford, California 94305, USA.
  • Horton JT; Department of Chemistry, Lancaster University, Lancaster LA1 4YW, United Kingdom.
  • Hurtado AG; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794-5250, USA.
  • Kraus P; School of Molecular and Life Sciences, Curtin University, GPO Box U1987, Perth 6845, WA, Australia.
  • Kruse H; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic.
  • Lee SJR; California Institute of Technology, Pasadena, California 91125, USA.
  • Misiewicz JP; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
  • Naden LN; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
  • Ramezanghorbani F; Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA.
  • Scheurer M; Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
  • Schriber JB; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
  • Simmonett AC; Laboratory of Computational Biology, National Institutes of Health-National Heart, Lung and Blood Institute, Bethesda, Maryland 20892, USA.
  • Steinmetzer J; Institute of Physical Chemistry, Friedrich Schiller University Jena, Jena, Germany.
  • Wagner JR; Open Force Field Initiative, University of Colorado Boulder, Boulder, Colorado 80309, USA.
  • Ward L; Data Science and Learning Division, Argonne National Laboratory, Lemont, Illinois 60439, USA.
  • Welborn M; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
  • Altarawy D; Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA.
  • Anwar J; Department of Chemistry, Lancaster University, Lancaster LA1 4YW, United Kingdom.
  • Chodera JD; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, USA.
  • Dreuw A; Interdisciplinary Center for Scientific Computing, Heidelberg University, Im Neuenheimer Feld 205, 69120 Heidelberg, Germany.
  • Kulik HJ; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
  • Liu F; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
  • Martínez TJ; Department of Chemistry, Stanford University, Stanford, California 94305, USA.
  • Matthews DA; The Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA.
  • Schaefer HF; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
  • Sponer J; Institute of Biophysics of the Czech Academy of Sciences, Královopolská 135, 612 65 Brno, Czech Republic.
  • Turney JM; Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.
  • Wang LP; Department of Chemistry, University of California Davis, Davis, California 95616, USA.
  • De Silva N; Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.
  • King RA; Department of Chemistry, Bethel University, St. Paul, Minnesota 55112, USA.
  • Stanton JF; Quantum Theory Project, The University of Florida, 2328 New Physics Building, Gainesville, Florida 32611-8435, USA.
  • Gordon MS; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA.
  • Windus TL; Department of Chemistry and Ames Laboratory, Iowa State University, Ames, Iowa 50011, USA.
  • Sherrill CD; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
  • Burns LA; Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
J Chem Phys ; 155(20): 204801, 2021 Nov 28.
Article em En | MEDLINE | ID: mdl-34852489
ABSTRACT
Community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article