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