So, for [msibi] to work though, the trajectory passed in when creating a state has to already be coarse grained, right? It was ran as an atomistic trajectory, but each frame of the .gsd file would have to be mapped to whatever coarse grain scheme is being used.
Let's work up a workflow that goes from gsd->CG_compound->gsd (usable by msibi)--a good candidate is the propane simulations.
jennyfothergill
commented
2 years ago
From discussion with @chrisjonesBSU:
Let's work up a workflow that goes from gsd->CG_compound->gsd (usable by msibi)--a good candidate is the propane simulations.