Počet záznamů: 1

On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes

  1. 1.
    0353281 - UOCHB-X 2011 RIV DE eng J - Článek v odborném periodiku
    Kolář, Michal - Berka, K. - Jurečka, P. - Hobza, P.
    On the Reliability of the AMBER Force Field and its Empirical Dispersion Contribution for the Description of Noncovalent Complexes.
    ChemPhysChem. Roč. 11, č. 11 (2010), s. 2399-2408 ISSN 1439-4235
    Grant CEP: GA MŠk LC512; GA ČR GA203/06/1727
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: dispersion energy * SAPT * noncovalent complex
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.339, rok: 2010

    The reliability of the AMBER force field is tested by comparing the total interaction energy and dispersion energy with the reference data obtained at the density functional theory–symmetry adapted perturbation treatment / aug-cc-pVDZ level. The comparison is made for 194 different geometries of noncovalent complexes, at the equilibrium distances as well as at longer distances. The total interaction energies agree very well with the reference data and only the strength of H-bonded complexes is slightly underestimated. In the case of dispersion energy, the overall agreement is even better, with the exception of the stacked aromatic systems, where the empirical dispersion energy is overestimated. The use of AMBER interaction energy and AMBER dispersion energy for different types of noncovalent complexes at equilibrium as well as at longer distances is thus justified, except for a few cases, such as the water molecule, where the dispersion energy is highly inaccurate.
    Trvalý link: http://hdl.handle.net/11104/0192571