This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
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
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