[CP2K-user] [CP2K:13260] Problems with SCCS and non-periodic boundary conditions

[Abdullah Bin Faheem]

Okay thank you.

Abdullah

On Friday, May 8, 2020 at 5:50:54 PM UTC+9, Matthias Krack wrote:
>
> Dear Abdullah Bin Faheem
>
>  
>
> yes, the SCCS implementation in CP2K requires periodic boundary conditions 
> in agreement to your observation.
>
>  
>
> Best regards
>
>  
>
> Matthias
>
>  
>
> *From:* c... at googlegroups.com <javascript:> <c... at googlegroups.com 
> <javascript:>> *On Behalf Of *Abdullah Bin Faheem
> *Sent:* Freitag, 8. Mai 2020 08:27
> *To:* cp2k <c... at googlegroups.com <javascript:>>
> *Subject:* [CP2K:13260] Problems with SCCS and non-periodic boundary 
> conditions
>
>  
>
> Greetings everyone, 
>
>  
>
> I intend to run AIMD of two molecules (polymer with another molecule) with 
> the SCCS implicit model and non-periodic boundary conditions. I used the 
> implicit solvent model as studying solute-solvent interactions are not 
> important for my study.
>
>  
>
> However, when I do I've noticed that around 50 fs, the ends of a polymer 
> molecule begin to distort unnaturally. When trying the same system with 
> periodic boundary conditions, no such distorting was observed. Does that 
> mean that the non-periodic boundary condition does not work well with the 
> SCCS model?
>
>  
>
> I have attached the input and output files for all cases. Any help would 
> be greatly appreciated.
>
>  
>
> Thank you
>
>  
>
> Best Regards
>
> Abdullah Bin Faheem
>
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