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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Received on Tue Aug 19 2003 - 19:53:00 PDT
