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Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations
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SYSNO ASEP 0347778 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations Author(s) Zgarbová, M. (CZ)
Otyepka, M. (CZ)
Šponer, Jiří (BFU-R) RID, ORCID
Hobza, P. (CZ)
Jurečka, P. (CZ)Number of authors 5 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 35 (2010), s. 10476-10493Number of pages 18 s. Language eng - English Country GB - United Kingdom Keywords amber empirical potential ; DFT-SAPT ; compensation of errors Subject RIV BO - Biophysics R&D Projects GA203/09/1476 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z50040507 - BFU-R (2005-2011) AV0Z50040702 - BFU-R (2007-2013) UT WOS 000281352300043 DOI 10.1039/c002656e Annotation The intermolecular interaction energy components for several molecular complexes were calculated using force fields available in the AMBER suite of programs and compared with Density Functional Theory–Symmetry Adapted Perturbation Theory (DFT-SAPT) values. The extent to which such comparison is meaningful is discussed. The comparability is shown to depend strongly on the intermolecular distance, which means that comparisons made at one distance only are of limited value. At large distances the coulombic and van der Waals 1/r6 empirical terms correspond fairly well with the DFT-SAPT electrostatics and dispersion terms, respectively. At the onset of electronic overlap the empirical values deviate from the reference values considerably. However, the errors in the force fields tend to cancel out in a systematic manner at equilibrium distances. Workplace Institute of Biophysics Contact Jana Poláková, polakova@ibp.cz, Tel.: 541 517 244 Year of Publishing 2011
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