Yong Duan writes:
> The key here is to have ntc=2. This is necessary since you are using
> water. The typical water models, SPC, SPCE, TIP3P, TIP4P, etc., were all
> designed with fixed bond lengths.
This includes the artificial H-H bond, which with shake has the effect of
keeping the H-O-H angle rigid.
Bill
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Received on Tue Dec 06 2011 - 00:00:02 PST
