diff --git a/pysimm/system.py b/pysimm/system.py index b338b05..45742db 100644 --- a/pysimm/system.py +++ b/pysimm/system.py @@ -2775,7 +2775,7 @@ def write_pdb(self, outfile='data.pdb', type_names=True): out.write('{:<10}pdb written using pySIMM system module\n' .format('HEADER')) for m in self.molecules: - for p in m.particles: + for p in sorted(m.particles, key=lambda x: x.tag): if p.type: out.write('{:<6}{:>5} {:>4} RES {:4} ' '{: 8.3f}{: 8.3f}{: 8.3f}{:>22}{:>2}\n'