fixed #259

Valdes-Tresanco-MS · Valdes-Tresanco-MS · commit 49d4bfbc1845 · 2022-06-30T23:58:15.000-05:00
diff --git a/GMXMMPBSA/main.py b/GMXMMPBSA/main.py
@@ -1222,7 +1222,7 @@ def _get_decomp(self):
                 self.calc_types.decomp_mutant[key] = {'complex': DecompClass('Mutant-Complex')}
                 self.calc_types.decomp_mutant[key]['complex'].parse_from_file(
                     (f'{self.pre}mutant_' + basename[i] % 'complex'),
-                    self.resl,
+                    com_list,
                     INPUT,
                     surften,
                     self.mpi_size,
