We could add a set of force fields to automate creating systems with xtb. It's easy to create systems directly, but people may not know how to do it, and a force field would make it even easier. The code would look something like
ff = ForceField('xtb/gfn2-xtb.xml')
system = ff.createSystem(topology, charge=0, multiplicity=1)
We could add a set of force fields to automate creating systems with xtb. It's easy to create systems directly, but people may not know how to do it, and a force field would make it even easier. The code would look something like