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

[Abdullah Bin Faheem]

I use "C" for Carbon, "H" for hydrogen, "N" for nitrogen in the xyz 
coordinate file.

Best regards,
Abdullah

On Saturday, March 7, 2020 at 10:21:14 PM UTC+9, Dawid das wrote:
>
> 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 <abdu... at gmail.com 
> <javascript:>> 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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