Dear All,
in the Self-guided Langevin dynamics run, should we use shake to constraint
all the bonds?
In the amber 9 tutorial, at page 88, there is a self-guided langevi dynamics
input example, it use ntc=3, ntf=3 for the shake. This means the constraint
of all the bonds. if ntc=3 is used, the parallel in sander will not
availbe. I do not know why use ntc=3. Wish anyone give me any suggestion.
Great thanks
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Received on Sun Apr 30 2006 - 06:07:12 PDT
