AMBER Archive (2003)

Subject: Re: AMBER: SHAKE question

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Thu Oct 23 2003 - 17:24:20 CDT

> I have performed a simulation in which I wanted the molecule to be with
> the bond lenghts kept fixed. So I have turned SHAKE on with NTC=3.
> But during the simulation it keeps the bond lengths at values other than
> the ones I have introduced with the initial inpcrd file. Why is this
> happening?

SHAKE should hold bonds at the canonical lengths indicated
by the ff.

Bill Ross

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