Dear community,
i have a strange problem doing a conformation analysis using a python script and amber 11. I'm doing some minimizations using the following sander-input
# Running minimization
cat << eof > min.in
# 200000 steps of minimization
&cntrl
maxcyc=200000, imin=1, cut=12.0, igb=1, ntb=0, ntpr=10,
/
sander is started usuing the following commands
sander -O -i sander.in -o out.out -p prmtop -c inpcrd
in the following you can see the end of my outputfile
NSTEP ENERGY RMS GMAX NAME NUMBER
34000 -8.1184E+01 9.1854E-04 3.4484E-03 C4 54
BOND = 2.1401 ANGLE = 20.5820 DIHED = 36.1946
VDWAALS = -9.6894 EEL = -19.9560 EGB = -78.1446
1-4 VDW = 14.2583 1-4 EEL = -46.5690 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
35000 -8.1184E+01 1.2796E-03 5.0121E-03 N9 50
BOND = 2.1400 ANGLE = 20.5812 DIHED = 36.1951
VDWAALS = -9.6875 EEL = -19.9644 EGB = -78.1372
1-4 VDW = 14.2586 1-4 EEL = -46.5699 RESTRAINT = 0.0000
NSTEP ENERGY RMS GMAX NAME NUMBER
36000 -8.1184E+01 1.2446E-03 3.6949E-03 C6 56
BOND = 2.1398 ANGLE = 20.5802 DIHED = 36.1955
VDWAALS = -9.6849 EEL = -19.9872 EGB = -78.1156
1-4 VDW = 14.2590 1-4 EEL = -46.5709 RESTRAINT = 0.0000
... RESTARTED DUE TO LINMIN FAILURE ...
***** REPEATED LINMIN FAILURE *****
***** SEE
http://ambermd.org/Questions/linmin.html FOR MORE INFO *****
the strnage behavior is now, that some minimizations will finish without this error and some will finish with this error.
Can anyone give me some help in solving this problem???
I appreciate your halp.
Best reegards
Jan Wahl
Goethe University/ Germany
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Received on Tue Jan 11 2011 - 05:30:02 PST
