Mercurial > repos > marcel > caddsuite_mac10_6
comparison CADDSuite/data/atomtyping/GAFFTypes.dat @ 0:8ce0411aaeb3
Uploaded CADDSuite version 0.94
author | marcel |
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date | Sun, 26 Jun 2011 14:01:09 -0400 |
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-1:000000000000 | 0:8ce0411aaeb3 |
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1 cx 6 4 * * [RG3] * | |
2 cy 6 4 * * [RG4] * | |
3 c3 6 4 * * * * | |
4 c 6 3 * * [2DL] (XA1) | |
5 c 6 3 * * [1DB,0DL] (XA1) | |
6 c 6 3 * * [3sb] (XA1) | |
7 cz 6 3 * * * (N3,N3,N3) | |
8 cp 6 3 * * [AR1,1RG6] (XX[AR1],XX[AR1],XX[AR1]) | |
9 ca 6 3 * * [AR1] * | |
10 cc 6 3 * * [sb,db,AR2] (C3(C3)) | |
11 cc 6 3 * * [sb,db,AR2] (C3(C2)) | |
12 cc 6 3 * * [sb,db,AR2] (C3(XB2)) | |
13 cc 6 3 * * [sb,db,AR2] (XB2(XB2)) | |
14 cc 6 3 * * [sb,db,AR2] (XB2(C2)) | |
15 cc 6 3 * * [sb,db,AR2] (XB2(C3)) | |
16 cc 6 3 * * [sb,db,AR2] (C3[sb']) | |
17 cc 6 3 * * [sb,db,AR2] (XB2[sb']) | |
18 cc 6 3 * * [sb,db,AR2] (XD3[sb',db]) | |
19 cc 6 3 * * [sb,db,AR2] (XD4[sb',db]) | |
20 cc 6 3 * * [sb,db,AR3] (C3(C3)) | |
21 cc 6 3 * * [sb,db,AR3] (C3(C2)) | |
22 cc 6 3 * * [sb,db,AR3] (C3(XB2)) | |
23 cc 6 3 * * [sb,db,AR3] (XB2(XB2)) | |
24 cc 6 3 * * [sb,db,AR3] (XB2(C2)) | |
25 cc 6 3 * * [sb,db,AR3] (XB2(C3)) | |
26 cc 6 3 * * [sb,db,AR3] (C3[sb']) | |
27 cc 6 3 * * [sb,db,AR3] (XB2[sb']) | |
28 cc 6 3 * * [sb,db,AR3] (XD3[sb',db]) | |
29 cc 6 3 * * [sb,db,AR3] (XD4[sb',db]) | |
30 ce 6 3 * * [sb,db] (C3[SB']) | |
31 ce 6 3 * * [sb,db] (C2[SB']) | |
32 ce 6 3 * * [sb,db] (XB2[SB']) | |
33 ce 6 3 * * [sb,db] (XD3[SB',db]) | |
34 ce 6 3 * * [sb,db] (XD4[SB',db]) | |
35 cu 6 3 * * [RG3] * | |
36 cv 6 3 * * [RG4] * | |
37 c2 6 3 * * * * | |
38 cg 6 2 * * [sb,tb] (C2[SB']) | |
39 cg 6 2 * * [sb,tb] (C3[SB']) | |
40 cg 6 2 * * [sb,tb] (N1[SB']) | |
41 cg 6 2 * * [sb,tb] (XB2[SB']) | |
42 c1 6 2 * * * * | |
43 c1 6 1 * * * * | |
44 hn 1 1 * * * (N) | |
45 ho 1 1 * * * (O) | |
46 hs 1 1 * * * (S) | |
47 hp 1 1 * * * (P) | |
48 hx 1 1 * * * (C(N4)) | |
49 hw 1 1 * * * (O(H1)) | |
50 h3 1 1 * 3 * (C4) | |
51 h2 1 1 * 2 * (C4) | |
52 h1 1 1 * 1 * (C4) | |
53 hc 1 1 * * * (C4) | |
54 h5 1 1 * 2 * (C3) | |
55 h4 1 1 * 1 * (C3) | |
56 ha 1 1 * * * * | |
57 f 9 -1 * * * * | |
58 cl 17 -1 * * * * | |
59 br 35 -1 * * * * | |
60 i 53 -1 * * * * | |
61 pc 15 2 * * [sb,db,AR2] (C3(C3)) | |
62 pc 15 2 * * [sb,db,AR2] (C3(C2)) | |
63 pc 15 2 * * [sb,db,AR2] (C3(XB2)) | |
64 pc 15 2 * * [sb,db,AR2] (XB2(C3)) | |
65 pc 15 2 * * [sb,db,AR2] (XB2(C2)) | |
66 pc 15 2 * * [sb,db,AR2] (XB2(XB2)) | |
67 pc 15 2 * * [sb,db,AR2] (C3[sb']) | |
68 pc 15 2 * * [sb,db,AR2] (C2[sb']) | |
69 pc 15 2 * * [sb,db,AR2] (XB2[sb']) | |
70 pc 15 2 * * [sb,db,AR2] (XD3[sb',db]) | |
71 pc 15 2 * * [sb,db,AR2] (XD4[sb',db]) | |
72 pc 15 2 * * [sb,db,AR3] (C3(C3)) | |
73 pc 15 2 * * [sb,db,AR3] (C3(C2)) | |
74 pc 15 2 * * [sb,db,AR3] (C3(XB2)) | |
75 pc 15 2 * * [sb,db,AR3] (XB2(C3)) | |
76 pc 15 2 * * [sb,db,AR3] (XB2(C2)) | |
77 pc 15 2 * * [sb,db,AR3] (XB2(XB2)) | |
78 pc 15 2 * * [sb,db,AR3] (C3[sb']) | |
79 pc 15 2 * * [sb,db,AR3] (C2[sb']) | |
80 pc 15 2 * * [sb,db,AR3] (XB2[sb']) | |
81 pc 15 2 * * [sb,db,AR3] (XD3[sb',db]) | |
82 pc 15 2 * * [sb,db,AR3] (XD4[sb',db]) | |
83 pb 15 2 * * [AR1] * | |
84 pe 15 2 * * [sb,db] (C3[sb']) | |
85 pe 15 2 * * [sb,db] (C2[SB']) | |
86 pe 15 2 * * [sb,db] (XA1[SB']) | |
87 pe 15 2 * * [sb,db] (XB2[SB']) | |
88 pe 15 2 * * [sb,db] (XD3[SB',DB]) | |
89 pe 15 2 * * [sb,db] (XD4[SB',DB]) | |
90 p2 15 2 * * * * | |
91 p2 15 1 * * * * | |
92 px 15 3 * * [db] (XB2[sb']) | |
93 px 15 3 * * [db] (C3[sb']) | |
94 px 15 3 * * [db] (XD3[sb',db]) | |
95 px 15 3 * * [db] (XD4[sb',db]) | |
96 p4 15 3 * * [db] (XA1) | |
97 p3 15 3 * * * * | |
98 py 15 4 * * [db] (XB2[sb']) | |
99 py 15 4 * * [db] (C3[sb']) | |
100 py 15 4 * * [db] (XD3[sb',db]) | |
101 py 15 4 * * [db] (XD4[sb',db]) | |
102 p5 15 4 * * * * | |
103 p5 15 5 * * * * | |
104 p5 15 6 * * * * | |
105 n 7 3 * * * (C3(XA1)) | |
106 n4 7 4 * * * * | |
107 no 7 3 * * * (O1,O1) | |
108 na 7 3 * * [AR1.AR2.AR3] * | |
109 nh 7 3 * * * (XX[AR1.AR2.AR3]) | |
110 nh 7 3 * * * (C3[DB]) | |
111 nh 7 3 * * * (N2[DB]) | |
112 nh 7 3 * * * (P2[DB]) | |
113 n3 7 3 * * * * | |
114 nb 7 2 * * [AR1] * | |
115 nc 7 2 * * [sb,db,AR2] (C3(C3)) | |
116 nc 7 2 * * [sb,db,AR2] (C3(C2)) | |
117 nc 7 2 * * [sb,db,AR2] (C3(XB2)) | |
118 nc 7 2 * * [sb,db,AR2] (XB2(C3)) | |
119 nc 7 2 * * [sb,db,AR2] (XB2(C2)) | |
120 nc 7 2 * * [sb,db,AR2] (XB2(XB2)) | |
121 nc 7 2 * * [sb,db,AR2] (C3[sb']) | |
122 nc 7 2 * * [sb,db,AR2] (XB2[sb']) | |
123 nc 7 2 * * [sb,db,AR2] (XD3[sb',db]) | |
124 nc 7 2 * * [sb,db,AR2] (XD4[sb',db]) | |
125 nc 7 2 * * [sb,db,AR3] (C3(C3)) | |
126 nc 7 2 * * [sb,db,AR3] (C3(C2)) | |
127 nc 7 2 * * [sb,db,AR3] (C3(XB2)) | |
128 nc 7 2 * * [sb,db,AR3] (XB2(C3)) | |
129 nc 7 2 * * [sb,db,AR3] (XB2(C2)) | |
130 nc 7 2 * * [sb,db,AR3] (XB2(XB2)) | |
131 nc 7 2 * * [sb,db,AR3] (C3[sb']) | |
132 nc 7 2 * * [sb,db,AR3] (XB2[sb']) | |
133 nc 7 2 * * [sb,db,AR3] (XD3[sb',db]) | |
134 nc 7 2 * * [sb,db,AR3] (XD4[sb',db]) | |
135 ne 7 2 * * [sb,db] (C2[SB']) | |
136 ne 7 2 * * [sb,db] (C3[SB']) | |
137 ne 7 2 * * [sb,db] (XA1[SB']) | |
138 ne 7 2 * * [sb,db] (XB2[SB']) | |
139 ne 7 2 * * [sb,db] (XD3[SB',db]) | |
140 ne 7 2 * * [sb,db] (XD4[SB',db]) | |
141 n1 7 2 * * [2db] * | |
142 n1 7 2 * * [tb,sb] * | |
143 n2 7 2 * * * * | |
144 n1 7 1 * * * * | |
145 o 8 1 * * * * | |
146 oh 8 2 1 * * * | |
147 oh 8 2 2 * * * | |
148 oh 8 3 1 * * * | |
149 oh 8 3 2 * * * | |
150 oh 8 3 3 * * * | |
151 os 8 2 * * * * | |
152 os 8 3 * * * * | |
153 os 8 -1 * * * * | |
154 s 16 1 * * * * | |
155 s2 16 2 * * [DB] * | |
156 s2 16 2 * * [TB] * | |
157 sh 16 2 1 * * * | |
158 sh 16 2 2 * * * | |
159 ss 16 2 * * * * | |
160 sx 16 3 * * [db] (XB2[sb']) | |
161 sx 16 3 * * [db] (C3[sb']) | |
162 sx 16 3 * * [db] (XD3[sb',db]) | |
163 sx 16 3 * * [db] (XD4[sb',db]) | |
164 s4 16 3 * * * * | |
165 sy 16 4 * * [db] (XB2[sb']) | |
166 sy 16 4 * * [db] (C3[sb']) | |
167 sy 16 4 * * [db] (XD3[sb',db]) | |
168 sy 16 4 * * [db] (XD4[sb',db]) | |
169 s6 16 4 * * * * | |
170 s6 16 5 * * * * | |
171 s6 16 6 * * * * | |
172 Li 3 -1 * * * * | |
173 Be 4 -1 * * * * | |
174 B 5 -1 * * * * | |
175 Na 11 -1 * * * * | |
176 Mg 12 -1 * * * * | |
177 Al 13 -1 * * * * | |
178 Si 14 -1 * * * * | |
179 K 19 -1 * * * * | |
180 Ca 20 -1 * * * * | |
181 Sr 38 -1 * * * * | |
182 Ba 56 -1 * * * * | |
183 Sc 21 -1 * * * * | |
184 Ti 22 -1 * * * * | |
185 V 23 -1 * * * * | |
186 Cr 24 -1 * * * * | |
187 Mn 25 -1 * * * * | |
188 Fe 26 -1 * * * * | |
189 Co 27 -1 * * * * | |
190 Ni 28 -1 * * * * | |
191 Cu 29 -1 * * * * | |
192 Zn 30 -1 * * * * | |
193 Ga 31 -1 * * * * | |
194 Ge 32 -1 * * * * | |
195 As 33 -1 * * * * | |
196 Se 34 -1 * * * * | |
197 Ru 44 -1 * * * * | |
198 Rh 45 -1 * * * * | |
199 Pd 46 -1 * * * * | |
200 Ag 47 -1 * * * * | |
201 Cd 48 -1 * * * * | |
202 Pt 78 -1 * * * * | |
203 Au 79 -1 * * * * | |
204 Hg 80 -1 * * * * | |
205 Tl 81 -1 * * * * | |
206 Pb 82 -1 * * * * | |
207 lp 0 1 * * * * | |
208 DU -1 -1 * * * * |