[Open Babel] Obminimize

[samdani <sam...@gm...>]

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?



--
View this message in context: http://forums.openbabel.org/Obminimize-tp4659519.html
Sent from the General discussion mailing list archive at Nabble.com.