diff --git a/alphafold3_pytorch/alphafold3.py b/alphafold3_pytorch/alphafold3.py index f486eeec..da7652fd 100644 --- a/alphafold3_pytorch/alphafold3.py +++ b/alphafold3_pytorch/alphafold3.py @@ -5766,7 +5766,7 @@ def _inhouse_compute_unresolved_rasa( surface_dots = radius * unit_surface_dots - dist_from_surface_dots_sq = (einx.subtract('i j c, sd c -> i sd j c') ** 2).sum(dim = -1) + dist_from_surface_dots_sq = einx.subtract('i j c, sd c -> i sd j c', atom_rel_pos, surface_dots).pow(2).sum(dim = -1) free = reduce(dist_from_surface_dots_sq > radius, 'i sd j -> i sd', 'all')