APPENDIX A Gasteiger-Marsili parameters
All this parameters are included in GASTEIGER.tem file stored in Data directory.
#TemplateCharge Gasteiger ; ************************************************* ; **** VEGA Template **** ; **** Gasteiger-Marsili template for charges **** ; ************************************************* ; Ref. Tetrahedron, 36, 3219, 1980 ; Croat.Chem.Acta, 53, 601, 1980 #Title Gasteiger-Marsili charges ; Type a b c d Charge ; ===================================================== H 7.17 6.24 -0.56 12.85 0.00 HOS3 15.00 6.24 -0.56 20.68 0.00 C3 7.98 9.18 1.88 19.04 0.00 C2 8.79 9.32 1.51 19.62 0.00 C1 10.39 9.45 0.73 20.57 0.00 N3 11.54 10.82 1.36 23.72 0.00 N2 12.87 11.15 0.85 24.87 0.00 N1 15.68 11.70 -0.27 27.11 0.00 O3 14.18 12.92 1.39 28.49 0.00 O2 17.07 13.79 0.47 31.33 0.00 F 14.66 13.85 2.31 30.82 0.00 Cl 11.00 9.69 1.35 22.04 0.00 Br 10.08 8.47 1.16 19.71 0.00 I 9.90 7.96 0.96 18.82 0.00 S3 10.14 9.13 1.38 20.65 0.00 P 8.90 8.32 1.58 18.10 0.00 Du 0.00 0.00 0.00 1.00 0.00 ; Atoms with localized partial charge S- 10.14 9.13 1.38 20.65 -1.00 SO1 10.14 9.13 1.38 20.65 1.00 SO3H 5.14 5.13 0.38 10.65 3.00 O- 17.07 13.79 0.47 31.33 -0.50 OP 17.07 13.79 0.47 31.33 -0.50 OP= 17.07 13.79 0.47 31.33 -0.67 OS1 17.07 13.79 0.47 31.33 -1.00 ; Guanidine group: CG 8.79 9.32 1.51 19.62 0.04 NG 17.07 13.79 0.47 31.33 0.32 N3+ 11.54 10.82 1.36 23.72 1.00 NP+ 11.54 10.82 1.36 23.72 1.00 NI+ 11.54 10.82 1.36 23.72 0.50 PN 11.54 10.82 1.36 23.72 1.00 P= 8.90 8.32 1.58 18.10 0.01 Na 0.00 0.00 0.00 1.00 1.00 K 0.00 0.00 0.00 1.00 1.00 Ca 0.00 0.00 0.00 1.00 2.00 Mg 0.00 0.00 0.00 1.00 2.00 Mn 0.00 0.00 0.00 1.00 2.00 Fe 0.00 0.00 0.00 1.00 2.00 Zn 0.00 0.00 0.00 1.00 2.00 Co 0.00 0.00 0.00 1.00 3.00