Re: AMBER: SHAKE question

From: Bill Ross <ross.cgl.ucsf.edu>
Date: Thu, 23 Oct 2003 15:24:20 -0700 (PDT)

> 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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Oct 23 2003 - 23:53:01 PDT
Custom Search