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fixed Hbond interactions and H-H repulsion in ffnonbonded #691

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Merged
brunostega merged 1 commit into from
Jul 29, 2026
+2 −2
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fixed Hbond interactions and H-H repulsion in ffnonbonded #691

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4 changes: 2 additions & 2 deletions src/multiego/interaction_matrix.py
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Original file line number Diff line number Diff line change
Expand Up @@ -236,7 +236,7 @@ def define_special_nonlocal_dict(self):
for atom_pair in self.atmat["atom_pair"].unique():
atp1, atp2 = atom_pair.split("_")
# write only H-O interaction, skip all the rest
if (atp1 == "H" and atp2 != "O") or (atp2 == "H" and atp1 != "O"):
if (atp1 == "H" and atp2 not in ["O", "H"]) or (atp2 == "H" and atp1 not in ["O", "H"]):
continue
energy = self.atmat.loc[self.atmat["atom_pair"]==atom_pair, "energy"].values[0]
sigma = self.atmat.loc[self.atmat["atom_pair"]==atom_pair, "exp_aver"].values[0] / 2**(1/6)
Expand All @@ -260,7 +260,7 @@ def nonlocal_matrix(self):
self.atmat["energy"] = np.array(self.regall(self.atmat["probability"].to_numpy(), 1, self.emax, self.pth))
self.atmat.loc[self.atmat["atom_pair"]=="O_H", "energy"] = 0.9
self.atmat.loc[self.atmat["atom_pair"]=="O_N", "energy"] = 0.9
self.atmat.loc[self.atmat["atom_pair"]=="O_C", "energy"] = 0.9
self.atmat.loc[self.atmat["atom_pair"]=="N_C", "energy"] = 0.9
self.atmat.loc[self.atmat["atom_pair"]=="O_O", "energy"] = 0.08
self.atmat.loc[self.atmat["atom_pair"]=="N_N", "energy"] = 0.08
self.atmat.loc[self.atmat["atom_pair"]=="C_C", "energy"] = 0.08
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