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

[Krack Matthias (PSI)]

Dear Abdullah Bin Faheem

yes, the SCCS implementation in CP2K requires periodic boundary conditions in agreement to your observation.

Best regards

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Abdullah Bin Faheem
Sent: Freitag, 8. Mai 2020 08:27
To: cp2k <cp... at googlegroups.com>
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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