GO IDP bugfix

vermouth/data/force_fields/martini3001/citations.bib

@@ -27,4 +27,11 @@ @article{MDTraj
     pages={1528 -- 1532},
     year={2015},
     doi={10.1016/j.bpj.2015.08.015}
-}
+}
+@article{M3_GO,
+title={GōMartini 3: From large conformational changes in proteins to environmental bias corrections},
+author={Souza, Paulo C. T. and Araujo, Luis P. Borges and Brasnett, Chris and Moreira, Rodrigo A. and Grunewald, Fabian and Park, Peter and Wang, Liguo and Razmazma, Hafez and Borges-Araujo, Ana C. and Cofas-Vargas, Luis F. and Monticelli, Luca and Mera-Adasme, Raul and Melo, Manuel N. and Wu, Sangwook and Marrink, Siewert J. and Poma, Adolfo B. and Thallmair, Sebastian},
+url={https://www.biorxiv.org/content/10.1101/2024.04.15.589479v1},
+doi={10.1101/2024.04.15.589479},
+year={2024},
+}

vermouth/processors/water_bias.py

@@ -89,6 +89,7 @@ def assign_residue_water_bias(self, molecule, res_graph):
 
             if _in_resid_region(_old_resid, self.idr_regions):
                 eps = self.water_bias.get('idr', 0.0)
+                sec_struc = res_graph.nodes[res_node]['cgsecstruct']
             elif self.auto_bias:
                 sec_struc = res_graph.nodes[res_node]['cgsecstruct']
                 eps = self.water_bias.get(sec_struc, 0.0)

vermouth/rcsu/go_vs_includes.py

@@ -50,6 +50,7 @@ def run_molecule(self, molecule):
 
         if not self.system:
             raise ValueError('This processor requires a system.')
+        molecule.citations.add('M3_GO')
 
         self.add_virtual_sites(molecule, prefix=moltype)