Open rsdefever opened 3 years ago
Inorder to keep the current API consistent, we can introduce two new concepts to be contained in GMSO topology:
class LayeredDihedral
: Subclasses gmso.Dihedral
but has a list of dihedral types associated with itclass LayeredImproper
: Subclasses gmso.Improper
but has a list of improper types associated with itWith these concepts, there are the following changes:
get_index
method
If a
parmed.Structure
has multiple dihedral potentials for a single set of atoms, then this information is lost in the conversion to thegmso.Topology
.I have put together a gist with a simplified example: