split translate+rotate into separate translation and rotation move to achieve better acceptance. ~15% each, whereas with both it was around only 6%. mc probabilties now determined inside gcmc_simulation. of course, if the molecule is not rotatable, then we do not perform a rotation move automatically through the rotatable(molecule) check.
split translate+rotate into separate translation and rotation move to achieve better acceptance. ~15% each, whereas with both it was around only 6%. mc probabilties now determined inside gcmc_simulation. of course, if the molecule is not rotatable, then we do not perform a rotation move automatically through the rotatable(molecule) check.