[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

Previous message (by thread): [CP2K:6844] Non-integer charge in the classical part of QM/MM system
Next message (by thread): [CP2K:6850] Non-integer charge in the classical part of QM/MM system
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]

> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150803/5c5291a1/attachment.htm>

Previous message (by thread): [CP2K:6844] Non-integer charge in the classical part of QM/MM system
Next message (by thread): [CP2K:6850] Non-integer charge in the classical part of QM/MM system
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]

More information about the CP2K-user mailing list