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

[Abdullah Bin Faheem]

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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