Welcome

core package, as an inter-lingua to work with sim, FTS, and potentially other simulation packages.

can see detailed code documentation.

• (which should be up to date for the main branch)

Current planned sketch: IO:

• Files ←→ dictionaries
• Force field
• Topology
• Mapping

Core: cgfts

• System object: holds FF, Topology, Misc settings (e.g. CGMD or PFTS) Moleculetype dictionary
• FF object (Charles)
  • infer bead types from ff definition
• Topology module? (My, Kevin)
  • Beadtype names, bonds, maybe: alternative comb definitions/helper functions
• Tosim
• Topfts
• parameters for bead types should be in force field. Topology simply directly uses bead names

Core Tools?

• mapping
• Creating Combs

Non-core tools? (maybe another package, mdfts_utils)

• Running FTS?
• Computations?