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

0353281 - ÚOCHB 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. E-ISSN 1439-7641
Grant CEP: GA MŠMT 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