diff --git a/modules/mol/mm/src/gromacs_block_modifiers.cc b/modules/mol/mm/src/gromacs_block_modifiers.cc index b7c6d38eabe9dd41e435bbd8cfd174473da5ee91..08e4bfefede0bd61530240da9b1a5d7762a07ac2 100644 --- a/modules/mol/mm/src/gromacs_block_modifiers.cc +++ b/modules/mol/mm/src/gromacs_block_modifiers.cc @@ -160,14 +160,9 @@ std::vector<geom::Vec3> GromacsPositionRuleEvaluator::EvaluatePosRule( Real x = 0.333806859234; Real y = 0.942641491092; - std::vector<geom::Vec3> new_anchors; - new_anchors.push_back(positions[2]); - new_anchors.push_back(anchors[0]); - new_anchors.push_back(anchors[1]); - - i = new_anchors[0]; - j = new_anchors[1]; - k = new_anchors[2]; + i = positions[1]; + j = anchors[0]; + k = anchors[1]; j_i = geom::Normalize(i-j); q = geom::Normalize(geom::Cross(geom::Cross(k-j,j_i),j_i));