Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization
So in principle this handles all functions for virtual sites, except 3out and 4fd that I have left for later (mostly because I don't get the input/parameters/gromacs manual).
There was also a small issue in the direct boltzmann inversion that involved utils.sma() and utils.ewma(), which are rolled back and this seems to be all good.
I did not refactorize much of the previous code, but what has been added should be ~better compliant.
So in principle this handles all functions for virtual sites, except 3out and 4fd that I have left for later (mostly because I don't get the input/parameters/gromacs manual).
There was also a small issue in the direct boltzmann inversion that involved utils.sma() and utils.ewma(), which are rolled back and this seems to be all good.
I did not refactorize much of the previous code, but what has been added should be ~better compliant.