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 0.000000 HOS3 15.00 6.24 -0.56 20.68 0.000000 C3 7.98 9.18 1.88 19.04 0.000000 C2 8.79 9.32 1.51 19.62 0.000000 CS2 7.35 1.40 0.30 8.40 0.000000 C1 10.39 9.45 0.73 20.57 0.000000 N3 11.54 10.82 1.36 23.72 0.000000 N2 12.87 11.15 0.85 24.87 0.000000 N1 15.68 11.70 -0.27 27.11 0.000000 O3 14.18 12.92 1.39 28.49 0.000000 O2 17.07 13.79 0.47 31.33 0.000000 OS4E 13.00 5.00 1.50 18.00 0.000000 F 14.66 13.85 2.31 30.82 0.000000 Cl 11.00 9.69 1.35 22.04 0.000000 Br 10.08 8.47 1.16 19.71 0.000000 I 9.90 7.96 0.96 18.82 0.000000 S2 10.50 1.80 2.00 13.80 0.000000 S3 10.14 9.13 1.38 20.65 0.000000 P 8.90 8.32 1.58 18.10 0.000000 Du 0.00 0.00 0.00 1.00 0.000000 SO2 7.00 1.40 0.30 8.40 0.000000 SO4 5.40 1.40 0.30 6.40 0.000000 OS2 18.00 2.00 0.20 20.00 0.000000 CSO2 12.00 1.80 2.00 13.80 0.000000 NSO2 13.00 1.80 2.00 14.80 0.000000 ; Atoms with localized partial charge
CN 10.39 9.45 0.73 20.57 -0.500000 S- 10.14 9.13 1.38 20.65 -1.000000 SO1 10.14 9.13 1.38 20.65 1.000000 S+ 5.10 3.80 0.50 20.65 1.000000 SO3H 5.14 5.13 0.38 10.65 3.000000 SO3- 5.14 5.13 0.38 10.65 2.000000 NC 15.68 11.70 -0.27 27.11 -0.500000 O- 17.07 13.79 0.47 31.33 -0.500000 OP 17.07 13.79 0.47 31.33 -0.500000 OP= 17.07 13.79 0.47 31.33 -0.666667 OS1 17.07 13.79 0.47 31.33 -1.000000 OS3 17.07 13.79 0.47 31.33 -1.000000 OS4 17.07 13.79 0.47 31.33 -0.333334 ; Guanidine group:
CG 8.79 9.32 1.51 19.62 0.040000 NG 17.07 13.79 0.47 31.33 0.320000 N3+ 11.54 10.82 1.36 23.72 1.000000 NP+ 11.54 10.82 1.36 23.72 1.000000 NI+ 11.54 10.82 1.36 23.72 0.500000 PN 11.54 10.82 1.36 23.72 0.000000 P= 8.90 8.32 1.58 18.10 0.010000 Na 0.00 0.00 0.00 1.00 1.000000 K 0.00 0.00 0.00 1.00 1.000000 Ca 0.00 0.00 0.00 1.00 2.000000 Mg 0.00 0.00 0.00 1.00 2.000000 Mn 0.00 0.00 0.00 1.00 2.000000 Fe 0.00 0.00 0.00 1.00 2.000000 Zn 0.00 0.00 0.00 1.00 2.000000 Co 0.00 0.00 0.00 1.00 3.000000 Cr3+ 0.00 0.00 0.00 1.00 3.000000 F0 0.00 0.00 0.00 1.00 -1.000000 Cl0 0.00 0.00 0.00 1.00 -1.000000 Br0 0.00 0.00 0.00 1.00 -1.000000 I0 0.00 0.00 0.00 1.00 -1.000000