PyMakeTop

[MTLehner]

PyMakeTop

Content

With the new addition of the mtb files a python version of make_top should be possible. The resnames are already stored in a dict after the mtb parsing.

TODOs

• Option to just call the resname and get back a top
  • parse all mtb blocks to top blocks
  • add solvent
• Option to pass a rdkit molecule (matching to a resname) and get a gromos topology
  • all of the above
  • mtb -> rdkit mol or smiles parser from atoms and bond blocks
• Option to pass a rdkit molecule (any) and get a gromos topology
  • all of the above
  • fragment based matching