Re: How to minimization of Average structure?

From: Bill Ross <ross_at_cgl.ucsf.edu>
Date: Sun 3 Jun 2001 11:24:15 -0700 (PDT)

        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
Received on Sun Jun 03 2001 - 11:24:15 PDT