> If i use: obminimize [-ff forcield] [-algorithm] <filname> to calculate the
> minimized energy of a given ligand a don't always get the same results. (of
> course I only compare results with the same ligande, same forcefield and same
> algorithm with each other)
I'm not quite sure I understand what you're doing. For many molecules,
different starting geometries (even subtly different) can lead to different
conformations - and thus different energies.
> But for most of the ligands the results are not reproducible. It also depends
> on the ligand which forcefields deliver reproducible results.
Can you give us an example molecule and/or case of what you're trying to do?
Thanks very much,
-Geoff
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