You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
General interactions are renamed to pairwise interactions throughout to better reflect their nature. The abstract type is now PairwiseInteraction and the keyword argument to System is now pairwise_inters. General interaction now refers to a new type of interaction that takes in the whole system and returns forces for all atoms, allowing interactions such as neural network potentials acting on the whole system. This is available via the keyword argument general_inters to System.
Implicit solvent models are added via the ImplicitSolventOBC general interaction type and the implicit_solvent keyword argument when setting up a System from a file. The Onufriev-Bashford-Case GBSA model with parameter sets I and II is provided.
charge is added to access the partial charge of an Atom.
The box_size keyword argument may be given when setting up a System from a file.