[CP2K-user] [CP2K:12959] Constraining C-H bonds

Dawid das add... at googlemail.com
Sat Mar 7 13:20:59 UTC 2020


I simply use
entry and this is enough. What are the atoms names/types that you use?

Best wishes,
Dawid Grabarek

sob., 7 mar 2020 o 11:32 Abdullah Bin Faheem <abdullahb... at gmail.com>

> Greetings everyone,
> I'm trying to run a simulation of 60 Acetonitrile molecules. As I want to
> constraint all C-H bonds I used the "&HBOND" command but the bond length
> still fluctuates between 1.08 and 1.11 A (Target: 1.0873). Is this not the
> right way?
> I have attached my input file.
> Best Regards,
> Abdullah
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