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Description
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_potentialanddefine_dihedral_potentialfunctions in analogy to our current setup for bonds, done withdefine_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).
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enhancementNew feature or requestNew feature or request