CIF files as input

[DaniDelHoyo]

Hi!
I am working with OpenMMDL but I am finding some trouble when the systems I build are too big and I need to represent the topology as PDB. When the atom number becomes too big, the PDB columns are shifted and OpenMMDL parsers are not able to properly treat this file.
I was wondering whether you are thinking on allowing CIF files as input to avoid this issue. I have actually changed OpenMMDL scripts manually to use pdbxfile.PDBxFile to generate the structure from a CIF that then mda.Universe uses and the analysis seems to work fine, but I have probably broken something else in the process.
Best regards,
Dani

[talagayev]

Hey @DaniDelHoyo,

Yes I think we were thinking of also extending the PDB path to allow PDBx/mmCIF files to be used as input. I will take a look in the upcoming days and this weekend and see if I can implement it :)