For the record, all of these options are documented. Just type "obabel -L ops" for a list of operations, and "obabel -L minimize" for documentation on the minimize operation.
- Noel On 28 February 2013 13:16, Оги Боги <alchemist...@abv.bg> wrote: > How stupid I am! Thanks Fredrik, that fix the problem. > So thanks anyone for helping me. > > > alchemist > > > > -------- Оригинално писмо -------- > От: Fredrik Wallner fred...@wallner.nu > Относно: Re: [Open Babel] obminimize > До: Оги Боги <alchemist...@abv.bg> > Изпратено на: Четвъртък, 2013, Февруари 28 14:59:46 EET > > 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 > > > > ------------------------------------------------------------------------------ > Everyone hates slow websites. So do we. > Make your web apps faster with AppDynamics > Download AppDynamics Lite for free today: > http://p.sf.net/sfu/appdyn_d2d_feb > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ > Everyone hates slow websites. So do we. > Make your web apps faster with AppDynamics > Download AppDynamics Lite for free today: > http://p.sf.net/sfu/appdyn_d2d_feb_______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > > > > ------------------------------------------------------------------------------ > Everyone hates slow websites. So do we. > Make your web apps faster with AppDynamics > Download AppDynamics Lite for free today: > http://p.sf.net/sfu/appdyn_d2d_feb > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_d2d_feb _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
