Hi Noel,
I tried to minimize ligands using obminimize when using earlier versions of
obminimize after converged the output file will be redirected to a pdb file
format. But when I tried using obminimize of openbabel version 2.4.0 even
after convergence it performs minimization till the completion of number of
steps specified.
obminimize -ff GAFF -cg -n 20000 ZINC00000014.mol2
C O N J U G A T E G R A D I E N T S
STEPS = 20000
STEP n E(n) E(n-1)
--------------------------------
1 267.974 296.108
10 225.636 226.547
20 219.007 219.761
.
.
2310 192.732 192.732
2320 192.730 192.731
2330 192.729 192.729
2340 192.726 192.727
2350 192.725 192.725
2351 192.725 192.725
CONJUGATE GRADIENTS HAS CONVERGED
Obminimize output from verison 2.4.0
.
.
.
19850 144.535 144.535
19860 144.535 144.535
19870 144.535 144.535
19880 144.535 144.535
19890 144.535 144.535
19900 144.535 144.535
19910 144.535 144.535
19920 144.535 144.535
19930 144.535 144.535
19940 144.535 144.535
19950 144.535 144.535
19960 144.535 144.535
19970 144.535 144.535
19980 144.535 144.535
19990 144.535 144.535
20000 144.535 144.535
Is there any other criteria needed to be given?
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