search

choderalab / ensembler

Automated omics-scale protein modeling and simulation setup.
http://ensembler.readthedocs.io/
GNU General Public License v2.0
53 stars 21 forks source link

Package ensembler models for FAH using renumbered residues #31

Open jchodera opened 9 years ago

jchodera commented 9 years ago

@steven-albanese and I were discussing this and it would be tremendously helpful to package the renumbered residue PDB files (instead of sequential residue numbers) when packaging models for FAH.

steven-albanese commented 9 years ago

This would be a huge help when munging FAH data using multiple reference templates (i.e., one for each RUN)

danielparton commented 9 years ago

Sure - I think I have this working. It runs quite a bit slower, since it takes a few seconds to load each structure with mdtraj. I'm regenerating the packaged models on hal now.