AMBER Archive (2001)

Subject: Re: How to minimization of Average structure?

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Sun Jun 03 2001 - 13:24:15 CDT

        input file of minimization?

>From the tutorials, for use with sander_classic, assuming
vacuum (ntb=0) & distance-dependant dielectric (igb=3)
with Cornell et al. ff (scee=1.2 for 1-4 dielectric):

# minimal minimization input
 &cntrl
        IMIN = 1, NCYC = 250, MAXCYC = 500, NTB = 0, IGB = 3,
        scee=1.2,
 &end

Bill Ross