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

[Dawid das]

Hi,

I simply use
&HBONDS
&END HBONDS
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>
napisał(a):

> 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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