Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
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DOI：
10.1021/ja9621760
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发表时间：
1996-11-13
影响因子：
15
通讯作者：
TiradoRives, J
中科院分区：
文献类型：
--
作者：
Jorgensen, WL;Maxwell, DS;TiradoRives, J
介绍了有机分子和多肽的OPLS全原子力场的参数化和检验。扭转和非键的能量参数已被推导出来，而键的拉伸和角度弯曲参数已被大多数从AMBER全原子力场。在RHF/6- 31 G ~*//RHF/6- 31 G ~* 水平上，对50多个有机分子和离子的转动能分布进行拟合，确定了扭转参数。拟合的质量很高，构象能的平均误差小于0.2千卡/摩尔。力场的分子结构的结果也表明，以密切配合从头计算的预测。非键参数的开发与Monte Carlo统计力学模拟计算34纯有机液体，包括烷烃，烯烃，醇，醚，缩醛，硫醇，硫化物，二硫化物，醛，酮和酰胺的热力学和结构性质。蒸发热和密度与实验值的平均误差为2%。Monte Carlo模拟包括对所有内部和分子间自由度进行采样。据发现，这种非极性和单官能系统不显示显着的凝聚相的影响，从气相到纯液体的内部能量。
The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have been derived, while the bond stretching and angle bending parameters have been adopted mostly from the AMBER all-atom force field. The torsional parameters were determined by fitting to rotational energy profiles obtained from ab initio molecular orbital calculations at the RHF/6-31G*//RHF/6-31G* level for more than 50 organic molecules and ions. The quality of the fits was high with average errors for conformational energies of less than 0.2 kcal/mol. The force-field results for molecular structures are also demonstrated to closely match the ab initio predictions. The nonbonded parameters were developed in conjunction with Monte Carlo statistical mechanics simulations by computing thermodynamic and structural properties for 34 pure organic liquids including alkanes, alkenes, alcohols, ethers, acetals, thiols, sulfides, disulfides, aldehydes, ketones, and amides. Average errors in comparison with experimental data are 2% for heats of vaporization and densities. The Monte Carlo simulations included sampling all internal and intermolecular degrees of freedom. It is found that such non-polar and monofunctional systems do not show significant condensed-phase effects on internal energies in going from the gas phase to the pure liquids.