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Currently only harmonic and FENE bond interactions are supported in pyMBE. That limits our capabilities as a tool to setup advanced force fields in ESPResSo. Tasks to be done to make progress in this project:
Implement define_angular_potential and define_dihedral_potential functions in analogy to our current setup for bonds, done with define_bond.
Implement bookkeeping tool (map) of the connectivity between pairs, triplets and quadriplets of particles within molecules either using the pyMBE dataframe (one would need to create two more columns for particle ids) or with a dedicated data structure.
When creating a molecule, pyMBE should check for the conectivity of the particle and add bending and dihedral potentials (if defined).
Currently only harmonic and FENE bond interactions are supported in pyMBE. That limits our capabilities as a tool to setup advanced force fields in ESPResSo. Tasks to be done to make progress in this project:
define_angular_potentialanddefine_dihedral_potentialfunctions in analogy to our current setup for bonds, done withdefine_bond.