搜索结果: 1-1 共查到“化学 analytical gradients”相关记录1条 . 查询时间(0.05 秒)
Calculation of analytical gradients of parameters of surface meshes on the molecular surfaces over atoms coordinates
surface meshes analytical gradients numerical gradients molecular surface primary rolling
2011/7/8
Abstract: The problem of finding of analytical gradients (derivatives over atoms coordinates) of solvation energies can be decomposed on two subtasks: at the first stage we search for parameters of th...