Počet záznamů: 1

Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations

  1. 1.
    0347778 - BFU-R 2011 RIV GB eng J - Článek v odborném periodiku
    Zgarbová, M. - Otyepka, M. - Šponer, Jiří - Hobza, P. - Jurečka, P.
    Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations.
    Physical Chemistry Chemical Physics. Roč. 12, č. 35 (2010), s. 10476-10493 ISSN 1463-9076
    Grant CEP: GA ČR(CZ) GA203/09/1476
    Grant ostatní: GA MŠk(CZ) LC512; GA MŠk(CZ) GD203/09/H046
    Výzkumný záměr: CEZ:AV0Z50040507; CEZ:AV0Z50040702
    Klíčová slova: amber empirical potential * DFT-SAPT * compensation of errors
    Kód oboru RIV: BO - Biofyzika
    Impakt faktor: 3.454, rok: 2010

    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.
    Trvalý link: http://hdl.handle.net/11104/0188476