Open IAlibay opened 1 month ago
We currently rely on solvate_topology_nonwater, which has a limited number of parameters.
solvate_topology_nonwater
Ideally we want folks to be able to manually define:
This likely would take the form of either calling solvate_topology_nonwater or pack_box directly, depending on whichever parameters are being passed.
pack_box
It would need more settings validation.
We currently rely on
solvate_topology_nonwater
, which has a limited number of parameters.Ideally we want folks to be able to manually define:
solvate_topology_nonwater
, it's just not been exposed yet)This likely would take the form of either calling
solvate_topology_nonwater
orpack_box
directly, depending on whichever parameters are being passed.It would need more settings validation.