MPEOE (default parameters)



# Refined MPEOE parameters (April-7-1999).
# Target charges: CHARMm/Quanta.
# Molecules used:  target.mol2
# Initial values:  atoms {10.0,1.0,1.0}
#                  bonds 0.5
# Restrictions:    atom C {10.0,1.0,1.0}
#                  bonds 0.1 <= f <= 0.5 for all bonds

MPEOE reset   # remove all prior definitions of MPEOE parameters

# Define initial charge distribution for groups containing formal
# charges. Swiles string is followed by braced comma-separated list of
# net atomic charges for atoms in fragment defined by swiles. It
# is recommened to use explicit charges on all wild card atoms
# (R,X,r,x).

MPEOE init [N+]([O-])=[X+0]             {0.000,0.000,0.000}
MPEOE init [N+][O-]                     {0.000,0.000}
MPEOE init [n+][O-]                     {0.000,0.000}
MPEOE init [N+]#[C-]                    {0.000,0.000}
MPEOE init [N-]=[N+]=[X+0]              {0.000,0.000,0.000}
MPEOE init P([O-])([O-])(=[X+0])([X+0]) {-2.000,0.000,0.000,0.000,0.000}
MPEOE init P(=O)([O-])([X+0])([X+0])    {-1.000,0.000,0.000,0.000,0.000}
MPEOE init S(=O)([O-])=[X+0]            {-1.000,0.000,0.000,0.000}
MPEOE init [O-]C=O                      {0.000,-1.000,0.000}
MPEOE init [N+]=C(N)N                   {0.334,0.000,0.333,0.333}
MPEOE init [N+]1=[X+0]NX=[X+0]1         {0.500,0.000,0.500,0.000,0.000}

# Define the atomic MPEOE parameters. List of comma-separated swiles
# strings, followed by {Chi,b,c} parameters for the first atom in the
# swiles. In this file, b and c parameters are set to 1.0 for all atoms
# and have not been refined.

MPEOE atom [C-]#X                       {10.059,1.000,1.000}
MPEOE atom C#X, C(=X)=X                 {10.727,1.000,1.000}
MPEOE atom C(=[N+])(N)N, C(=[N+])(N)N   {9.807,1.000,1.000}
MPEOE atom CC([O-])=O                   {9.979,1.000,1.000}
MPEOE atom C=O, C([O-])=O               {10.148,1.000,1.000}
MPEOE atom C=X                          {10.236,1.000,1.000}
MPEOE atom C(X)(X)(X)X                  {10.365,1.000,1.000}
MPEOE atom cOP([O-])(=O)X               {10.471,1.000,1.000}
MPEOE atom c                            {10.290,1.000,1.000}
MPEOE atom C                            {10.000,1.000,1.000}
MPEOE atom HOP([O-])(=X)X               {9.702,1.000,1.000}
MPEOE atom HO                           {10.193,1.000,1.000}
MPEOE atom H                            {9.785,1.000,1.000}
MPEOE atom n                            {11.654,1.000,1.000}
MPEOE atom [N+]#X                       {11.042,1.000,1.000}
MPEOE atom [n+]                         {10.845,1.000,1.000}
MPEOE atom [N+]=CN, NC=[N+]             {10.747,1.000,1.000}
MPEOE atom [N+](=X)=X                   {10.297,1.000,1.000}
MPEOE atom [N-](=X)                     {10.610,1.000,1.000}
MPEOE atom N#X                          {14.663,1.000,1.000}
MPEOE atom N=X                          {10.694,1.000,1.000}
MPEOE atom Nx                           {10.731,1.000,1.000}
MPEOE atom NC=O                         {10.632,1.000,1.000}
MPEOE atom [N+]=X                       {10.052,1.000,1.000}
MPEOE atom [N+]                         {10.241,1.000,1.000}
MPEOE atom N(X=X)                       {10.647,1.000,1.000}
MPEOE atom N(X)(X)X                     {10.679,1.000,1.000}
MPEOE atom N(X)X                        {10.420,1.000,1.000}
MPEOE atom N                            {10.268,1.000,1.000}
MPEOE atom [O-]S(=X)=X, O=S([O-])=X, OS(=O)=X   {11.150,1.000,1.000}
MPEOE atom O=S(=X)X, O=S(X)X            {12.904,1.000,1.000}
MPEOE atom [O-]P(=O)(X)X, O=P([O-])(X)X {11.374,1.000,1.000}
MPEOE atom O(c)P([O-])(=O)X             {11.310,1.000,1.000}
MPEOE atom O-P(=O)([O-])X               {10.929,1.000,1.000}
MPEOE atom [O-]X=O, O=X[O-]             {11.227,1.000,1.000}
MPEOE atom O=CN                         {11.906,1.000,1.000}
MPEOE atom O=CO                         {12.015,1.000,1.000}
MPEOE atom OC=O                         {11.107,1.000,1.000}
MPEOE atom O=X                          {11.668,1.000,1.000}
MPEOE atom Ox                           {11.505,1.000,1.000}
MPEOE atom O(X)X                        {11.168,1.000,1.000}
MPEOE atom O                            {11.476,1.000,1.000}
MPEOE atom [O-][n+], [O-][N+]=X         {12.336,1.000,1.000}
MPEOE atom S([O-])(=O)=X                {9.549,1.000,1.000}
MPEOE atom S(=O)(=X)X, S(=O)(X)X        {10.966,1.000,1.000}
MPEOE atom S=X                          {11.855,1.000,1.000}
MPEOE atom SH                           {10.449,1.000,1.000}
MPEOE atom S(X=X)(X=X), S(x)(x), S(x)=X {10.602,1.000,1.000}
MPEOE atom S                            {10.330,1.000,1.000}
MPEOE atom P(=O)([O-])(X)(X), P(=X)(R)R, P(X)(R)R {9.984,1.000,1.000}
MPEOE atom F                            {12.263,1.000,1.000}
MPEOE atom Cl                           {11.470,1.000,1.000}
MPEOE atom Br                           {11.235,1.000,1.000}
MPEOE atom I                            {10.589,1.000,1.000}
MPEOE atom [Si]                         {9.532,1.000,1.000}

# Definition of MPEOE bond parameters (damping factors). Comma separated
# list of swiles is followed by the f-parameter for the first bond in the
# swiles. Parameters have been constrained to 0.1 <= f <= 0.5 during
# refinement

#regular bond parameter definitions
MPEOE bond S(=O)([O-])=X, S([O-])(=O)=X, S(=O)(=X)X    0.281
MPEOE bond S(O)([O-])(=X)=X                            0.175
MPEOE bond O=X, [O-]X=O, [O-][n+]                      0.274
MPEOE bond C(=[N+])N, C(N)=[N+1]                       0.500
MPEOE bond S=X                                         0.129
MPEOE bond HO, HS, HN, H[N+]=X, HN=X, H[N+]            0.277
MPEOE bond HX                                          0.218
MPEOE bond xx                                          0.190
MPEOE bond CC, CC=X                                    0.100
MPEOE bond XR                                          0.142
MPEOE bond X#X, C(=X)=X                                0.121
MPEOE bond X=X                                         0.500



A.Widmer, NIBR/CPC/CSG-SB