Problem of adbf QM/MM

Rahul Hardikar hardika... at
Wed Dec 20 10:08:55 UTC 2017

Dear Zhi!,

Posting your input file and structure will help to understand the issue. 

- Rahul

On Friday, December 8, 2017 at 8:38:35 PM UTC+5:30, ning... at 
> Dear all,
>    I am using your adbf QM/MM scheme to do some calculations in aqueous 
> solution. But I have some problems. Here I want set the two organic 
> molecules as core 
> QM region. One organic molecule has many atoms.  So I hope water 
> solvents near the such big organic molecule are not included in dynamic QM 
> and buffer region? I use ADAPTIVE_EXCLUDE_MOLECULES keyword, but it can not 
> work. How can I do?
>    Best regards,
>    Zhi
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