Hello Guys
Currently I'm writing my Bachelorthesis and therefor I'm using Openbabel for
some calculations.
Now i have the following problems.
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)
For some ligands it works to get the same result if I use the command above to
get the same result for the minimization.
But for most of the ligands the results are not reproducible. It also depends
on the ligand which forcefields deliver reproducible results.
Thanks for your Help
Roman
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