期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 7, 期 6, 页码 1791-1803出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct200185h
关键词
-
资金
- Deutsche Forschungsgemeinschaft [GRK1221, SFB 630]
- Volkswagen Stiftung
A strategy is proposed to include the missing charge penetration energy term directly into a force field using a sum over pairwise electrostatic energies between spherical atoms as originally suggested by Spackman. This important contribution to the intermolecular potential can be further refined to reproduce the accurate electrostatic energy between monomers in a dimer by allowing for the radial contraction-expansion of atomic charge densities. The other components of a force field (exchange-repulsion and dispersion) are parametrized to reproduce the accurate data calculated by symmetry-adapted perturbation theory (SAPT). As a proof-of-concept, we have derived the force field parameters suitable for modeling intermolecular interactions between polycyclic aromatic hydrocarbons (PAH). It is shown that it is possible to have a balanced force field suitable for molecular simulations of large molecules avoiding error cancellation to a large extent.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据