[CP2K:9803] Problems of shell model and optimization

[zuohen... at gmail.com]

Hi Matthias!

Thank you for your reply. I use intramolecular interactions and core shell 
model according to a paper(J. Phys. Chem. B 2005, 109, 4965-4968), though 
they did not use CP2K. This is the link of the paper: 
http://pubs.acs.org/doi/abs/10.1021/jp048748h
I did not find any warning in manuals and I am not sure whether it is 
impossible to use intramolecular interactions involving core-shell model. 
Can you tell me where the information is?
I am very glad if you could give me some other advices. Because I would use 
QM/MM in my subsequent simulations, CP2K is still my first choice.

Thank you very much. I hope we can have more discussions.

Best wishes.
 
 

在 2017年12月15日星期五 UTC+8上午12:42:54，Matthias Krack写道：
>
> Hi zuoheng199247
>
>  
>
> If I am not mistaken, bonded (intramolecular) interactions involving 
> core-shell atoms are not considered/implemented in CP2K. MD might run, but 
> with wrong forces obviously as shown by the GEO_OPT runs. So your MD runs 
> are presumably not OK, too.
>
>  
>
> Best regards
>
>  
>
> Matthias
>
>  
>
>  
>
> *From:* cp... at googlegroups.com <javascript:> [mailto:
> cp... at googlegroups.com <javascript:>] *On Behalf Of *zuoh... at gmail.com 
> <javascript:>
> *Sent:* 14 December 2017 14:52
> *To:* cp2k
> *Subject:* [CP2K:9803] Problems of shell model and optimization
>
>  
>
> Dear friends,
>
>  
>
> I have a problem when I use core-shell model with bond potential to do 
> cell(geometry) optimization at the same time. I choose classical force 
> field. In FORCE_EVAL / MM / FORCEFIELD, I set some buckingham potential and 
> morse potential bond and hamonic bend parameters.
>
>  
>
> When I only use bond potential and optimization without core-shell model, 
> or only use core-shell model and bond potential to do MD simulations, all 
> of them are OK. When I use the three modules at the same time, the 
> computation will interrupt after some steps, though the CPU is still 
> occupied and don't have any error or warning in output files.
>
>  
>
> The following table is more clear. The input files are given as three 
> attach files.
>
>  
>
> I want to use core-shell model with classical force field to do energy 
> minimization. I don't know how to fix this problem even though I have study 
> FORCE_EVAL / MM / FORCEFIELD section in CP2K 4.1 manual. I am confused 
> understand why the MD simulation is OK with shell model but optimization is 
> not OK.
>
>  
>
> I hope to receive your reply. Thank you very much.
>
>  
>
> Best regards,
>
>  
>
>
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