[Chimera-users] Write a PDB with Python API
Jaime Rodríguez-Guerra Pedregal
Jaime.RodriguezGuerra at uab.cat
Wed Dec 2 03:19:48 PST 2015
Sorry, there is nothing wrong with Chimera.
That mol2 didn't contain altLoc information, but had duplicate atoms. After getting rid of them, it works properly.
Thanks for your time and sorry for the stupid mistake!
De: Eric Pettersen <pett at cgl.ucsf.edu>
Enviado: miércoles, 2 de diciembre de 2015 0:00
Para: Jaime Rodríguez-Guerra Pedregal
Cc: chimera-users at cgl.ucsf.edu
Asunto: Re: [Chimera-users] Write a PDB with Python API
I guess there's something I don't understand: are you saying that the mol2 file is what you read into Chimera to start with? That makes no sense to me because there are residues in the PDB file (IR3, 4IR) that don't exist in the mol2 file! Where did they come from?
UCSF Computer Graphics Lab
On Dec 1, 2015, at 9:11 AM, Jaime Rodríguez-Guerra Pedregal <Jaime.RodriguezGuerra at uab.cat<mailto:Jaime.RodriguezGuerra at uab.cat>> wrote:
So in my quest to use OpenMM from Chimera, my first proof-of-concept attempts consist of using a PDB file as intermediate to convert chimera.Molecule objects to OpenMM Topologies (using openmm.app.PDBFile loader).
While not ideal yet, it'd be convenient to use StringIO() as a memory file, and I have been more or less successful. This is my strategy:
memfile = StringIO()
m = chimera.openModels.list()
chimera.pdbWrite(m, m.openState.xform, memfile)
# pass memfile to openmm.app.PDBFile and do OpenMM stuff
It works, but some residues are not properly recognised... I dumped the converted PDB to an actual file and saw that the problematic residue (an ARG) is totally messed up! I've attached the results: original file is the mol2, the converted one is the pdb, and also a Chimera session with both superimposed.
What's the recommended method to convert a chimera.Molecule to a PDB file (if possible, in-memory) with Chimera Python API?
Thanks a lot!
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