O-H bond of water breaking when doing QM/MM MD

James Dean jrd... at pitt.edu
Tue Nov 14 21:01:29 CET 2017


The included xyz file has a great deal of water molecules present, so I 
wasn't able to find the exact molecule you were referencing within the box. 
If I read your post correctly, are you saying that the presence of OH ions 
is unexpected in your aqueous system?

On Saturday, November 11, 2017 at 2:05:41 AM UTC-5, luj... at gmail.com wrote:
>
> Dear all,
>      When I do adbf QM/MM MD for the hydration of metal ion, I find one 
> O-H bond of water in QM region is broken. I do not know the reason. I set 
> 4.0 A as buffer radius.
>      The attached files are my input and output file and trajectory file.
>       Best regards,
>       Junbo
>
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