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by wayi
Mon Jul 01, 2019 4:34 am
Forum: Bader
Topic: Charge transfer in solution!!
Replies: 1
Views: 4224

Charge transfer in solution!!

I am performing a Car-Parrinello molecular dynamics(CPMD) of a single Li+ in 48 waters and I have obtained some gaussian-style cube files. I want to calculate the charge transfer amount of Li and waters as a function of the distance(rLi-M, M indicates the water center of mass ). I would like to know...