AMBER Archive (2001)

Subject: Re: SHAKE

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Thu Mar 08 2001 - 13:22:13 CST

        [energies off the map]

You could also try temp0=10.0 w/out the nmr restraints;
also try same w/out ewald. This may help isolate the problem.

        After relaxing the protein by series of minimization
        with several different force constants,

As a side note, elaborate minimization is not worth the effort,
in my opinion, because minimization is so limited in the movement
that can occur. Low-temperature MD (e.g. 10-100K) is usually much
more effective.

Bill Ross