[CP2K-user] [CP2K:17333] [QMMM method] A carbon chain overlapping in the process of geometry optimization.

mto 22w1045k at shinshu-u.ac.jp
Wed Jul 20 03:23:47 UTC 2022

Dear cp2k users,

I performed a geometry optimization of a carbon chain in CNT by using QMMM 
method. QM is applied to the carbon chain and MM is applied to CNT (CNT 
coordinates are fixed throughout the simulation). However, the carbon atoms 
in chain were overlapped unrealistically during the optimization process 
(the process movie is attached) although when I used Quick Step method, the 
system appeared to be optimized appropriately.

Does my input file have any issues? If so, what parameters should I pay 
attention to when using QMMM?

Thank you in advance!

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