AMBER Archive (2005)

Subject: AMBER: minimization stuck problem

From: blakrose_at_gazeta.pl
Date: Sat Aug 20 2005 - 06:46:07 CDT

Dear Amber users!

I have a problem with minimization. I'd like to minimize my complex
in explicit water. After ncyc steps i get LINMIN FAILURE, besides my
EEL is very small and I don't understand why. What should I do to
make it ok?

Here is my input:

 &cntrl
    imin=1, maxcyc=5000, ncyc=250,
    scee=1.2, cut=10., ntb=1,
    dielc=1.0,
    nsnb=20,
    ntpr=5,
    ntr=0,
 &end
 &ewald
    use_pme=0,
    nbflag=0,
    netfrc=0,
    eedmeth=1,
 &end

AND SOME STEPS RESULTS:

  NSTEP ENERGY RMS GMAX NAME NUMBER
      1 -3.3984E+05 4.1586E+01 1.6707E+02 O 37243
                                                                   
            
 BOND = 169.0292 ANGLE = 775.6756 DIHED =
2442.9634
 VDWAALS = 15540.5997 EEL = -369563.2216 HBOND =
   0.0000
 1-4 VDW = 893.4733 1-4 EEL = 9904.0581 RESTRAINT =
   0.0000

   NSTEP ENERGY RMS GMAX NAME
NUMBER
   5000 -4.3781E+05 2.5434E+01 1.0193E+02 O 30781
                                                                   
            
 BOND = 22641.7740 ANGLE = 834.7894 DIHED =
2478.7620
 VDWAALS = 15853.8954 EEL = -490543.4151 HBOND =
   0.0000
 1-4 VDW = 900.7907 1-4 EEL = 10021.6052 RESTRAINT =
   0.0000

Please please help me.
Thanks in advance.
Pawel

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