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