Constraining C-H bonds

[Abdullah Bin Faheem]

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 

[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

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[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 <abdullahb...@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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