论文部分内容阅读
An energy decomposition analysis algorithm for the analysis of both bonding and nonbonding interactions in solvated environment, named EDA-PCM, is implemented.In EDA-PCM, the solvated environment is treated by PCM methods.The cavities of monomers are determined by the geometry of the interacting system.The interaction analysis is performed by a modified version of LMOEDA method, which is an energy decomposition analysis method for interaction analysis in gas phase developed by one of the authors recently.