Hi!
I'm simulating a system of cyclic-dimers in solution.
Presumably, H-bonding is important for dimerization
However, as I'm using the tip3p model for water, I'm also using the SHAKE algorithm (i.e. ntc = 2, ntf =2) for my simulation.
Will the use of Amber's SHAKE algortithm affect H-Bonding between 2 molecules?
Regards,
Adam
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Received on Mon Apr 23 2012 - 04:00:05 PDT
