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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Received on Sat Aug 20 2005 - 13:53:00 PDT
