statistical mechanics/ OPLS all-atom force fieldsquaramidessquaric acidstretching-bending all-atom torsional nonbonded parametersThe 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 ...
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...
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
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-AtomForceFieldon 系统标签: oplsforceatomfieldtestingjorgensen DevelopmentandTestingoftheOPLSAll-AtomForceFieldonConformationalEnergeticsandPropertiesofOrganicLiquidsWilliamL.Jorgensen,*DavidS.Maxwell,andJulianTirado-RivesContributionfromtheDepartmentofChemistry,YaleUniVersity,NewHaVen,Conne...
We report parametrization of dipalmitoyl-phosphatidylcholine (DPPC) in the framework of the Optimized Parameters for Liquid Simulations all-atom (OPLS-AA) force field. We chose DPPC as it is one of the most studied phospholipid species and thus has plenty of experimental data necessary for model ...
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0 similar All similar Record: found Abstract: not found Article: not foundDevelopment 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: ...
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 ...