[CP2K:6850] Non-integer charge in the classical part of QM/MM system

tarak karmakar tarak... at gmail.com
Mon Aug 3 06:01:11 UTC 2015

Dear Teo,
If you don't mind could you please tell me how to select a Glycine residue
in the QM part?
As you told, and I have seen in literature, that cutting a polar or amide
bond is not a good idea.
But then, for Gly I can have two options, CA-C and CA-N bonds to cut.
Would you please comment on this?


On Mon, Aug 3, 2015 at 10:21 AM, Teodoro Laino <teodor... at gmail.com>

> 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?
> Yes
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