Update hoomdxml.py (#798)

mosdef-hub · Oct 14, 2020 · aefb71f · aefb71f
1 parent 5610272
commit aefb71f
Showing 1 changed file with 2 additions and 1 deletion.
diff --git a/mbuild/formats/hoomdxml.py b/mbuild/formats/hoomdxml.py
@@ -113,7 +113,8 @@ def write_hoomdxml(structure, filename, ref_distance=1.0, ref_mass=1.0,
         xml_file.write('<?xml version="1.2" encoding="UTF-8"?>\n')
         xml_file.write('<hoomd_xml version="1.2">\n')
         xml_file.write('<!-- ref_distance (nm) ref_mass (amu) ref_energy (kJ/mol) -->\n')
-        xml_file.write('<!-- {} {} {} -->\n'.format(ref_distance, ref_mass, ref_energy))
+        # We need to convert back into nm and kJ
+        xml_file.write('<!-- {} {} {} -->\n'.format(ref_distance/10, ref_mass, ref_energy*4.184))
         xml_file.write('<configuration time_step="0">\n')
         _write_box_information(xml_file, structure, ref_distance)
         _write_particle_information(xml_file, structure, xyz, forcefield,