diff --git a/src/lammps_structure_writer.cpp b/src/lammps_structure_writer.cpp index 0c370590f7b5079bb339c95dac8390ad894999a1..e634f3837cb870add5d88fb12e086c10472bbd5e 100644 --- a/src/lammps_structure_writer.cpp +++ b/src/lammps_structure_writer.cpp @@ -57,6 +57,13 @@ void LammpsStructureWriter::write_data(const std::string& filename, const size_t // END LAMMPS HEADER // BEGIN LAMMPS BODY + file << std::endl; + file << "Masses" << std::endl; + file << std::endl; + for (const auto &t: type) { + file << t.second << " " << PeriodicTable::get_mass(t.first) << " # " << t.first << std::endl; + } + file << std::endl; file << "Atoms # atomic" << std::endl; file << std::endl;