[CP2K-user] [CP2K:19941] Re: CP2K 2022.2 error reading Amber 22 prmtop file

[jerryt...@gmail.com]

I found the problem.  I had a mismatch between my pdb file and the prmtop 
file.  I resolved it and the job is running as expected.

Thank you,
Jerry

On Tuesday, February 20, 2024 at 4:10:33 PM UTC-5 jerryt... at gmail.com wrote:

> Dear Forum,
> I am trying to run a QMMM MD job with Amber + CP2K, but I am getting the 
> following error when CP2K reads the prmtop file:
> FORCEFIELD| Missing Charge            (  N1)                               
>     
>  FORCEFIELD| Missing Charge            (  O2)                             
>       
>  FORCEFIELD| Missing Charge            (  O3)                             
>       
>  FORCEFIELD| Missing Charge            (  N4)                             
>       
>  FORCEFIELD| Missing Charge            (  O5)                             
>       
>  FORCEFIELD| Missing Charge            (   O)                             
>       
>  FORCEFIELD| Missing Charge            (  H1)                             
>       
>  FORCEFIELD| Missing Charge            (  H2)                              
>     
>
> I have attached all relevant files.  Thank you for your help.
>
> Kindest regards,
> Jerry 
>

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