annotate tools/rdock/data/sf/Tripos52_vdw.prm.old @ 2:0faa03a92843 draft default tip

Uploaded
author dzesikah
date Fri, 26 Aug 2016 10:19:49 -0400 (2016-08-26)
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1 RBT_PARAMETER_FILE_V1.00
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2 TITLE vdW parameters from Tripos 5.2 forcefield and GOLD paper
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3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/Tripos52_vdw.prm#2 $
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4 ################################################################################
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parents:
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5 #
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parents:
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6 # Revision history:
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7 #
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parents:
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8 # 15 May 2002 (DM) Added extended types (carbons with implicit Hs,
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9 # plus polar H)
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10 # 13 May 2002 (DM) Initial version from J Comp Chem, 10 (1989) 982-1012
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parents:
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11 # and J Mol Biol, 267 (1997) 727-748
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12 ################################################################################
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13 #
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14 # Hydrogen
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15 #
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16 SECTION H
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17 R 1.500
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18 K 0.042
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19 IP 13.60
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20 POL 4.00
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21 END_SECTION
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22
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23 SECTION H.P
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24 R 1.200
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25 K 0.042
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26 IP 13.60
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27 POL 4.00
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28 isHBD TRUE
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29 END_SECTION
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parents:
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30 #
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parents:
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31 # Carbon
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32 #
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33 SECTION C.cat
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34 R 1.700
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35 K 0.107
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36 IP 15.62
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37 POL 13.80
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38 END_SECTION
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39
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40 SECTION C.3
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41 R 1.700
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42 K 0.107
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43 IP 14.61
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44 POL 13.80
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45 END_SECTION
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parents:
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46 #
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parents:
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47 # Increment R by 0.1 for each implicit hydrogen
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48 # Need to adjust POL to maintain same well depth
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49 # Leave K untouched for now
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50
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51
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52 SECTION C.3.H1
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53 R 1.800
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54 K 0.107
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55 IP 14.61
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56 POL 16.38
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57 END_SECTION
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58
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59 SECTION C.3.H2
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62 IP 14.61
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63 POL 19.27
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64 END_SECTION
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65
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66 SECTION C.3.H3
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69 IP 14.61
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70 POL 22.47
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71 END_SECTION
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72
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73 SECTION C.2
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76 IP 15.62
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77 POL 13.80
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78 END_SECTION
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79
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80 SECTION C.2.H1
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81 R 1.800
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82 K 0.107
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83 IP 15.62
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84 POL 16.38
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85 END_SECTION
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86
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87 SECTION C.2.H2
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88 R 1.900
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90 IP 15.62
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91 POL 19.27
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92 END_SECTION
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93
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94 SECTION C.ar
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95 R 1.700
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96 K 0.107
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97 IP 15.62
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98 POL 13.80
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99 END_SECTION
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100
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101 SECTION C.ar.H1
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102 R 1.800
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103 K 0.107
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104 IP 15.62
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105 POL 16.38
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106 END_SECTION
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107
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108 SECTION C.1
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110 K 0.107
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111 IP 17.47
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112 POL 13.80
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113 END_SECTION
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114
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115 SECTION C.1.H1
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116 R 1.800
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117 K 0.107
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118 IP 17.47
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119 POL 16.38
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120 END_SECTION
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parents:
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121 #
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parents:
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122 # Nitrogen
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123 #
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124 SECTION N.4
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125 R 1.550
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126 K 0.095
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127 IP 33.29
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128 POL 8.40
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129 END_SECTION
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130
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131 SECTION N.3
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132 R 1.550
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133 K 0.095
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134 IP 18.93
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135 POL 8.40
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136 isHBA TRUE
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137 END_SECTION
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138
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142 IP 19.72
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143 POL 8.40
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144 END_SECTION
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145
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149 IP 19.72
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150 POL 8.40
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151 END_SECTION
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152
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153 SECTION N.2
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158 isHBA TRUE
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159 END_SECTION
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166 isHBA TRUE
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167 END_SECTION
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176 #
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177 # Oxygen
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178 #
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diff changeset
230 POL 29.40
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
231 END_SECTION
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
232 #
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
233 # Phosphorous
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
234 #
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
235 SECTION P.3
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
236 R 1.800
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
237 K 0.314
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
238 IP 16.78
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
239 POL 40.6
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
240 END_SECTION
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
241 #
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
242 # Halides
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
243 #
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
244 SECTION F
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
245 R 1.470
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
246 K 0.109
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
247 IP 20.86
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
248 POL 3.70
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
249 END_SECTION
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
250
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
251 SECTION Cl
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
252 R 1.750
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
253 K 0.314
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
254 IP 15.03
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
255 POL 21.80
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
256 END_SECTION
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
257
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
258 SECTION Br
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
259 R 1.850
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
260 K 0.434
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
261 IP 13.10
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
262 POL 31.20
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
263 END_SECTION
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
264
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
265 SECTION I
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
266 R 1.980
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
267 K 0.623
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
268 IP 12.67
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
269 POL 49.00
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
270 END_SECTION
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
271 #
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
272 # Metals
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
273 #
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
274 SECTION Na
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
275 R 1.200
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
276 K 0.400
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
277 END_SECTION
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
278
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
279 SECTION K
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
280 R 1.200
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
281 K 0.400
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
282 END_SECTION
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
283
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
284 SECTION Ca
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
285 R 1.200
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
286 K 0.600
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
287 END_SECTION
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
288
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
289 SECTION Li
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
290 R 1.200
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
291 K 0.400
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
292 END_SECTION
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
293
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
294 SECTION Al
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
295 R 1.200
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
296 K 0.042
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
297 END_SECTION
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
298
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
299 SECTION Si
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
300 R 1.200
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
301 K 0.042
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
302 END_SECTION
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
303 #
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
304 # Undefined types
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
305 #
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
306 SECTION UNDEFINED
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
307 R 1.200
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
308 K 0.042
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
309 END_SECTION
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
310
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
311 SECTION Du
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
312 R 1.200
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
313 K 0.042
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
314 END_SECTION
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
315
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
316 SECTION LP
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
317 R 1.200
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
318 K 0.042
0faa03a92843 Uploaded
dzesikah
parents:
diff changeset
319 END_SECTION