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

luju... at gmail.com luju... at gmail.com
Sat Nov 11 08:05:41 CET 2017


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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