See the code that pybel uses for Molecule.localopt(). - Noel
On 7 May 2011 12:09, saad khan <[email protected]> wrote: > I have a large database of organic compounds which i need to minimize using > 10000 steps of steepest descent with another 10000 steps of conjugate > gradient. I wanted to automate this process using open-babel and its python > bindings but i don't see any examples of energy minimization in pybel please > suggest me what to do. > > thank you > -- > saad > > ------------------------------------------------------------------------------ > WhatsUp Gold - Download Free Network Management Software > The most intuitive, comprehensive, and cost-effective network > management toolset available today. Delivers lowest initial > acquisition cost and overall TCO of any competing solution. > http://p.sf.net/sfu/whatsupgold-sd > _______________________________________________ > OpenBabel-scripting mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/openbabel-scripting > > ------------------------------------------------------------------------------ WhatsUp Gold - Download Free Network Management Software The most intuitive, comprehensive, and cost-effective network management toolset available today. Delivers lowest initial acquisition cost and overall TCO of any competing solution. http://p.sf.net/sfu/whatsupgold-sd _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
