Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Systems, 166 10 Prague 6, Czech Republic.
Chemphyschem. 2010 Aug 2;11(11):2399-408. doi: 10.1002/cphc.201000109.
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 (DFT-SAPT)/aug-cc-pVDZ level. The comparison is made for 194 different geometries of noncovalent complexes (H-bonded, stacked, mixed, and dispersion-bound), at the equilibrium distances as well as at longer distances (up to a relative distance of two). 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.
通过将总相互作用能和色散能与在密度泛函理论-对称自适应微扰处理（DFT-SAPT）/aug-cc-pVDZ 水平获得的参考数据进行比较，测试了 AMBER 力场的可靠性。对于 194 种不同的非共价复合物（氢键、堆积、混合和色散结合）的几何形状，在平衡距离以及更长的距离（最远可达相对距离为 2）进行了比较。总相互作用能与参考数据非常吻合，只是氢键复合物的强度略有低估。在色散能方面，整体一致性甚至更好，除了堆叠的芳香族体系，其中经验色散能被高估。因此，除了一些情况（例如水分子，其色散能非常不准确）外，在平衡以及更长的距离上，AMBER 相互作用能和 AMBER 色散能可用于不同类型的非共价复合物。
