Merge pull request #27 from davidkastner/newdielectricfix

fix bug in original dielectric
davidkastner · Apr 8, 2024 · 6716697 · 6716697
2 parents e77a1a9 + 9f536f0
commit 6716697
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/pyef/analysis.py b/pyef/analysis.py
@@ -674,7 +674,7 @@ def esp_bydistance(self, path_to_xyz, espatom_idx,  charge_file):
                 continue
             elif idx in bound_atoms:
                 r = (((xs[idx] - xo)*A_to_m)**2 + ((ys[idx] - yo)*A_to_m)**2 + ((zs[idx] - zo)*A_to_m)**2)**(0.5)
-                esps.append(k**C_e*cal_J*faraday*charges[idx]/r)
+                esps.append(k*C_e*cal_J*faraday*charges[idx]/r)
                 distances.append(r)
             else:
                 r = (((xs[idx] - xo)*A_to_m)**2 + ((ys[idx] - yo)*A_to_m)**2 + ((zs[idx] - zo)*A_to_m)**2)**(0.5)