Is there a way to shake some bonds inside the qm region in a qm/mm
calculation when you use qmshake = 0? For example, my qm region has two
glutamate sidechains. One protonated and one not. The reaction is a simple
proton transfer from one to the other. Can I remove the shake constraints
of the bonds between, lets say, the hydrogen and the carboxyl oxygen? Is
there a qmnoshakemask hidden flag, or something like that?
Thanks
Fabrício
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Received on Thu Sep 01 2016 - 12:00:03 PDT
