diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index 15693778b2..9ef96af2d3 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -621,6 +621,7 @@ colvar::gyration::gyration(std::string const &conf) } else { atoms->b_center = true; atoms->ref_pos.assign(1, cvm::atom_pos(0.0, 0.0, 0.0)); + atoms->fit_gradients.assign(atoms->size(), cvm::rvector(0.0, 0.0, 0.0)); } x.type(colvarvalue::type_scalar);