Problems with SCCS and non-periodic boundary conditions
Abdullah Bin Faheem
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
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Abdullah Bin Faheem
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: cp...@googlegroups.com <cp...@googlegroups.com> On Behalf Of Abdullah Bin Faheem
Sent: Freitag, 8. Mai 2020 08:27
To: cp2k <cp...@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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