Merge pull request #22 from davidkastner/checkEmag

Changed dielectric to one
davidkastner · Feb 22, 2024 · aa44456 · aa44456
2 parents e3264f8 + a223273
commit aa44456
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Showing 2 changed files with 1 addition and 2 deletions.
diff --git a/pyef/.analysis.py.swp b/pyef/.analysis.py.swp
diff --git a/pyef/analysis.py b/pyef/analysis.py
@@ -445,7 +445,7 @@ def calc_fullE(self, idx_atom, charge_range, xyz_file, atom_multipole_file):
         KJ_J = 10**-3
         C_e = 1.6023*(10**-19)
         one_mol = 6.02*(10**23)
-        inv_eps = 1/5
+        inv_eps = 1
         lst_multipole_dict = Electrostatics.getmultipoles(atom_multipole_file)
         for idx in charge_range:
             atom_dict = lst_multipole_dict[idx] 
@@ -724,7 +724,6 @@ def getESPData(self, charge_types, ESPdata_filename):
                         proc = subprocess.Popen(command_A, stdin=subprocess.PIPE, stdout=subprocess.PIPE, shell=True)
                         calc_command = self.dict_of_calcs[key]
                         commands = ['7', calc_command, '1', 'y', '0', 'q'] # for atomic charge type corresponding to dict key
-
                         if key == 'CHELPG':
                             commands = ['7', calc_command, '1','\n', 'y', '0', 'q']
                         output = proc.communicate("\n".join(commands).encode())