predicted based on the long-term simulation trajectories, the density, diffusion coefficient and g(r) result of asphaltene, 1,7-dimethylnaphthalene and n-docosane from the CHARMM and Nanoscale Molecular Dynamics (NAMD) program are very close to those from the OPLS-aa forcefield and LAMMPS ...
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...
pythonoplspeleforcefield-parameterizationopenforcefield UpdatedNov 23, 2024 Python This repository provides documentation for running the Active Learning workflow for fitting Gaussian Approximation Potentials. vaspdensity-functional-theoryhigh-performance-computingquiplammpsactive-learningoplsmolten-saltscan-xcgaussian...