AMBER Archive (2006)

Subject: AMBER: about the shake with self-guide LD

From: pang zhao (
Date: Sat Apr 29 2006 - 05:44:39 CDT

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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