Dear All,
I am performing nmode calculations for protein-ligand system using
the following input file
Input file for running entropy calculations using nmode
&general
endframe= 10, keep_files=2,
/
&nmode
nmstartframe=1, nmendframe=10,
nminterval=5, nmode_igb=1, nmode_istrng=0.1,
/
The 0 frame of the complex, receptor, and ligand got converged
properly. But for the 1st frame the complex is starting with a higher
energy
iter Total bad vdW elect nonpolar genBorn frms
ff: 0 2042644456039025674220868730880.00 80645056.91
2042644456039025674220868730880.00 -6856.79 0.00 -43.08
2.86e+31
________________________________________________________________
MIN: It= 0 nfunc= 1 E=
2042644456039025674220868730880.00000 ( 2.86e+31)
CG: It= 2 (999.999)q :-((
LS: i= 1 lhs_f= -1.2156985e+30 rhs_f= -1.9184706e+26
lhs_g= 7.2029317e+29 rhs_g= 1.7266235e+30
Which is every unusual and causing problems. Towards the end it is showing
LS: step= 1e+20 it= 2
MIN: It= 9998 nfunc= 499658 E= nan ( nan)
CG: It= 50 ( nan)q :-(
LS: i= 1 lhs_f= nan rhs_f= nan
lhs_g= nan rhs_g= nan
LS: i= 2 lhs_f= nan rhs_f= nan
lhs_g= nan rhs_g= nan
LS: step= 1e+20 it= 2
MIN: It= 9999 nfunc= 499710 E= nan ( nan)
CG: It= 50 ( nan)q :-(
LS: i= 1 lhs_f= nan rhs_f= nan
lhs_g= nan rhs_g= nan
LS: i= 2 lhs_f= nan rhs_f= nan
lhs_g= nan rhs_g= nan
LS: step= 1e+20 it= 2
MIN: It= 10000 nfunc= 499762 E= nan ( nan)
----------------------------------------------------------------
FIN: :-) E= nan ( nan)
|----Not minimized properly!----|
|---- Entropy not Calculated---|
Any help?
Thanks,
mani
--
Manikanthan Bhavaraju
Graduate Teaching Assistant
Dept. of Chemistry
Mississippi State University
office no : 662-325-4633
MS -39762
USA.
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Received on Wed Mar 28 2012 - 12:00:03 PDT
