The combined discrete-continuum model, which including the solvent molecules in the first solvationshell, is enough to simulate main effects.
在离散—连续组合模型中包含第一溶剂化层的溶剂分子已经可以较为近似地描述出溶剂化的主要作用。
2
Nevertheless, it is necessary to include all solvent molecules in the first solvationshell, or several solvent molecules that interact strongly with solute.