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In the context of chemistry and molecular modelling, the Interface force field (IFF) is a force field for classical molecular simulations of atoms, molecules, and assemblies up to the large nanometer scale, covering compounds from across the periodic table.[1] It employs a consistent classical Hamiltonian energy function for metals, oxides, and organic compounds, linking biomolecular and materials simulation platforms into a single platform. The reliability is often higher than that of density functional theory calculations at more than a million times lower computational cost. IFF includes a physical-chemical interpretation for all parameters as well as a surface model database that covers different cleavage planes and surface chemistry of included compounds. The Interface Force Field is compatible with force fields for the simulation of primarily organic compounds and can be used with common molecular dynamics and Monte Carlo codes.[2][3][4][5] Structures and energies of included chemical elements and compounds are rigorously validated and property predictions are up to a factor of 100 more accurate relative to earlier models.
^Cite error: The named reference :4 was invoked but never defined (see the help page).
^Materials Studio 7.0 Program Suite and User Guide. Biovia/Accelrys, Inc.: Cambridge, UK, 2015.
^Phillips, James C.; Braun, Rosemary; Wang, Wei; Gumbart, James; Tajkhorshid, Emad; Villa, Elizabeth; Chipot, Christophe; Skeel, Robert D.; Kalé, Laxmikant; Schulten, Klaus (December 2005). "Scalable molecular dynamics with NAMD". Journal of Computational Chemistry. 26 (16): 1781–1802. doi:10.1002/jcc.20289. ISSN 0192-8651. PMC 2486339. PMID 16222654.
^Plimpton, Steve (March 1995). "Fast Parallel Algorithms for Short-Range Molecular Dynamics". Journal of Computational Physics. 117 (1): 1–19. Bibcode:1995JCoPh.117....1P. doi:10.1006/jcph.1995.1039. S2CID 15881414.
^Pronk, Sander; Páll, Szilárd; Schulz, Roland; Larsson, Per; Bjelkmar, Pär; Apostolov, Rossen; Shirts, Michael R.; Smith, Jeremy C.; Kasson, Peter M.; van der Spoel, David; Hess, Berk (2013-04-01). "GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit". Bioinformatics. 29 (7): 845–854. doi:10.1093/bioinformatics/btt055. ISSN 1460-2059. PMC 3605599. PMID 23407358.
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