AMBER Archive (2003)

Subject: AMBER: minimization termination

From: sd233_at_georgetown.edu
Date: Tue Aug 19 2003 - 12:40:53 CDT


Dear ALL:

I was trying to do minimization of a given protein.
During this process, Job frequestly terminated in between.
could you advise me what may be problem. Please see below the input and
output.

INPUT:

 &cntrl
   imin=1,drms=0.09,
   cut=12.0,
   maxcyc=10000,ncyc=1000,
   ntpr=1, ntwr=100000,
   ntx=1,ntb=0,
   ibelly=0,
 &end
EOF

______________________________________________________________________
OUTPUT:

 NSTEP ENERGY RMS GMAX NAME NUMBER
   5949 -6.3831E+03 2.8117E-01 3.6235E+00 HG1 2010

 BOND = 138.0445 ANGLE = 643.6408 DIHED =
2147.1824
 VDWAALS = -2051.3742 EEL = -18162.1742 HBOND =
0.0000
 1-4 VDW = 818.9931 1-4 EEL = 10082.6224 RESTRAINT =
0.0000

     .... RESTARTED DUE TO LINMIN FAILURE ...

                    FINAL RESULTS

   NSTEP ENERGY RMS GMAX NAME
NUMBER
   5949 -6.3831E+03 2.8117E-01 3.6235E+00 HG1 2010

 BOND = 138.0445 ANGLE = 643.6408 DIHED =
2147.1824
 VDWAALS = -2051.3742 EEL = -18162.1742 HBOND =
0.0000
 1-4 VDW = 818.9931 1-4 EEL = 10082.6224 RESTRAINT =
0.0000

     ***** REPEATED LINMIN FAILURE *****

--------------------------------------------------------------------------------
   5. TIMINGS
--------------------------------------------------------------------------------

| Check list validity 1.23 ( 0.25% of List )
| Map frac coords 1.50 ( 0.30% of List )
.....
______________________________________________________________________

Thanks
Siva

D.Sivanesan, Ph.D.
Dept. of Oncology,
Lombardi Cancer Center,
Georgetown University, DC 20057

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