The OPLS all-atom (AA) force field has been expanded to include squaramides and squaric acid. A complete set of stretching鈥揵ending, all-atom torsional and non-bonded parameters has been calculated. Starting from reported non-bonded parameters of amides, parameters were fitted to reproduce ...
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids. Frictional dynamics of perfluorinated self-assembled monolayers on amorphous SiO2。 公众号:lammps加油站
本例使用moltemplate通过定制force field的lt文件和一个python脚本可批量生成任意聚合度的全氟聚醚data文件。该方法采用的OPLSAA力场参数来自文献Perfluoropolyethers: Development of an All-Atom Force Field forMolecular Simulations and Validation with New Experimental VaporPressures and Liquid Densities。这里采用的...
The OPLS all-atom (AA) force field for organic and biomolecular systems has been expanded to include carbohydrates. Starting with reported nonbonded parameters of alcohols, ethers, and diols, torsional parameters were fit to reproduce results from ab initio calculations on the hexopyranoses, α,β...
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids. Frictional dynamics of perfluorinated self-assembled monolayers on amorphous SiO2。 公众号案例代码以及学习交流,请加QQ群:754749935 ...
DevelopmentandTestingoftheOPLSAll-AtomForceFieldonConformationalEnergeticsandPropertiesofOrganicLiquidsWilliamL.Jorgensen,*DavidS.Maxwell,andJulianTirado-RivesContributionfromtheDepartmentofChemistry,YaleUniVersity,NewHaVen,Connecticut06520-8107ReceiVedJune27,1996.ReVisedManuscriptReceiVedSeptember5,1996XAbstract:Theparametriz...
Derivation and systematic validation of a refined all-atom force field for phosphatidylcholine lipids. An all-atomistic force field (FF) has been developed for fully saturated phospholipids. The parametrization has been largely based on high-level ab initio ... JPM J?Mbeck,AP Lyubartsev - 《Jou...
我看到96年关于oplsaa力场描述的文章《Development and Testing of the OPLS All-Atom Force Field on ...
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic LiquidsAuthor(s): William L. Jorgensen , David S. Maxwell , Julian Tirado-Rives Publication date Created: January 1996 Publication date (Print): January 1996 Journal: Journal of ...
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 ...