Fixed to compute full gbsa

ignatovmg · Apr 13, 2021 · 86145b2 · 86145b2
1 parent f23d069
commit 86145b2
Showing 1 changed file with 3 additions and 2 deletions.
diff --git a/src/energy.c b/src/energy.c
@@ -56,8 +56,9 @@ lbfgsfloatval_t energy_func(
     }
 
     if (energy_prm->gbsa != 0) {
-	energy_prm->ag_setup->nblst->nbcut = 13.0;
-        term_energy = mol_gb_energy(energy_prm->ag, 25.0, energy_prm->ag_setup, MOL_GENBORN_OBC_2, false);
+        energy_prm->ag_setup->nblst->nbcut = 13.0;
+        term_energy  = mol_gb_energy(energy_prm->ag, 25.0, energy_prm->ag_setup, MOL_GENBORN_OBC_2, false);
+        term_energy += mol_gb_energy(energy_prm->ag, 25.0, energy_prm->ag_setup, MOL_GENBORN_OBC_2, true);
         json_object_set_new(energy_dict, "gbsa", json_real(term_energy));
         total_energy += term_energy;
     }