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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 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations Tvůrce(i) Zgarbová, M. (CZ)
Otyepka, M. (CZ)
Šponer, Jiří (BFU-R) RID, ORCID
Hobza, P. (CZ)
Jurečka, P. (CZ)Celkový počet autorů 5 Zdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 35 (2010), s. 10476-10493Poč.str. 18 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova amber empirical potential ; DFT-SAPT ; compensation of errors Vědní obor RIV BO - Biofyzika CEP GA203/09/1476 GA ČR - Grantová agentura ČR CEZ AV0Z50040507 - BFU-R (2005-2011) AV0Z50040702 - BFU-R (2007-2013) UT WOS 000281352300043 DOI 10.1039/c002656e Anotace 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. Pracoviště Biofyzikální ústav Kontakt Jana Poláková, polakova@ibp.cz, Tel.: 541 517 244 Rok sběru 2011
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