[CP2K:6845] Non-integer charge in the classical part of QM/MM system

Teodoro Laino teodor... at gmail.com
Mon Aug 3 04:51:05 UTC 2015

> On 01 Aug 2015, at 09:49, tarak karmakar <tarak... at gmail.com> wrote:
> Distribute this excess charge in the MM part, does that mean I need to adjust the charges of the MM atoms in the .psf file to make my system neutral?

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