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