Hi,
You should have two dashes before ff, that is obabel orig.sdf -O result.sdf
--minimize --sd --ff MMFF94
/Fredrik
28 feb 2013 kl. 13:25 skrev Оги Боги <alchemist...@abv.bg>:
> Thank you, Chris
> It seems that it works fine now. But I would like to change force field. Ho
> to do that? I tried
>
> obabel orig.sdf -O result.sdf --minimize --sd -ff MMFF94
>
> but openbabel says:
> Cannot read input format "" for file "MMFF94"
>
> Could anyone tell me how to change force field?
> alchemist
>
>
>
> -------- Оригинално писмо --------
> От: Chris Morley c.mor...@gaseq.co.uk
> Относно: Re: [Open Babel] obminimize
> До: openbabel-discuss@lists.sourceforge.net
> Изпратено на: Четвъртък, 2013, Февруари 28 12:07:12 EET
>
> On 28/02/2013 07:48, Оги Боги wrote:
> > Thank you guys for your answer. I tried what you said but the output is
> > not a sdf file. How to format it in order to obtain normal sdf file?
>
> An alternative way of accessing the same functionality is to use the
> --minimize op with obabel, which provides more flexibility in the input
> and output. So, for instance,
>
> obabel orig.sdf -O result.sdf --minimize -f1 -l2
>
> will optimize the first two molecules in orig.sdf and output to
> result.sdf. Type obabel -L minimize for more details.
>
> Chris
>
>
>
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