Have you tried "H1 + H2"? Actually this wasn't working for me in perl, but
it's supposed to be working in Python.
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
W dniu 23 kwietnia 2012 13:52 użytkownik Чугунов Антон
<batc...@yandex.ru>napisał:
>
> Dear Open Babel users,
> I'm writing a script to reconstruct a complex of two peptides. I employ OB
> python interface and also Pybel to make necessary transformations of both
> peptides, but finally I have to perform energy minimization of the whole
> complex to avoid bumping of side chains.
> It seems to be possible, since when I load two molecules from one PDB
> file, OB can optimize them. But here I don't know how to combine two
> molecules into one object that I could apply energy-minimization routine
> for the system.
> Can you help, please?
>
> PS. Let's say, molecules are defined as the following:
> H1 = pybel.readfile('pdb', 'pep1.pdb').next()
> H2 = pybel.readfile('pdb', 'pep2.pdb').next()
>
>
> ------------------------------------------------------------------------------
> For Developers, A Lot Can Happen In A Second.
> Boundary is the first to Know...and Tell You.
> Monitor Your Applications in Ultra-Fine Resolution. Try it FREE!
> http://p.sf.net/sfu/Boundary-d2dvs2
>
> _______________________________________________
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
>
------------------------------------------------------------------------------
For Developers, A Lot Can Happen In A Second.
Boundary is the first to Know...and Tell You.
Monitor Your Applications in Ultra-Fine Resolution. Try it FREE!
http://p.sf.net/sfu/Boundary-d2dvs2
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
