adapted setup_df with new columns

pyMBE-dev · Apr 9, 2024 · 4573125 · 4573125
1 parent 7c397d1
commit 4573125
Showing 1 changed file with 5 additions and 1 deletion.
diff --git a/pyMBE.py b/pyMBE.py
@@ -2784,7 +2784,11 @@ def setup_df (self):
                 '': object},
             'model': {
                 '': str},
-            'diameter': {
+            'sigma': {
+                '': object},
+            'cutoff': {
+                '': object},
+            'offset': {
                 '': object},
             'epsilon': {
                 '': object},