[CP2K:6912] excess charge in MM part in QM/MM simulation

Teodoro Laino teodor... at gmail.com
Sun Aug 16 15:21:56 UTC 2015

Uniformly on all MM atoms. The modification of the charge will be minimal in this way..

> On 15 Aug 2015, at 19:33, tarak karmakar <tarak... at gmail.com> wrote:
> Dear All, 
> While running a QM/MM simulation, I am getting an extra charge of +0.51 in my MM part.
> -----------------------------------------------------------------------------------------------------------
> CHARGE_INFO| Total Charge of the Classical System:                     2.510000
>  DFT| Charge                                                                  -2
> -----------------------------------------------------------------------------------------------------------
> I had a discussion on this issue earlier. I have got a suggestion saying that I need  to adjust this extra charge in the MM atomic charges in the .psf file.
> Would anyone please suggest me how to redistribute this excess charge in the MM atoms present in the .psf file?
> Thanks and regards,
> Tarak
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