1APBS ion pmf test case 2====================== 3 4This is the two-ion test case for force evaluation from the Im et al. *Comput. Phys. Commun.* **111**, 59--75 (1998) paper. The output of these run(s) are solvation energies for ion pairs (convert to total energy by adding Coulombic forces) and solvation force components. Molecule 0 is fixed (at x=-3) and molecule 1 was moved. 5 6To run this test case, simply type `./runme.sh`, making sure that the apbs binary is in your path. 7 8Here's the output you can look for (all forces in kJ/mol/Å): 9 10sasa - Solvent-accessible surface area force (scaled by the surface tension, gamma). **NOTE THAT THIS FORCE HAS CHANGED!** We're now using SASA forces instead of the spline-surface square gradient forces used in previous examples (and by Im et al). 11 12qf - Reaction field force 13 14db - Dielectric boundary force 15 16ib - Ionic boundary force (osmotic pressure) 17 18Here are the force results visually estimated from the Im et al paper (see above) with forces in kJ/mol/Å with one ion fixed at x = -3.0 Å. 19 20Mol 1 location|QF||DB||IB|| 21---|---|---|---|---|---|--- 22||Mol 0|Mol 1|Mol 0|Mol 1|Mol 0|Mol 1 23-3.00|0.0E+00|0.0E+00|0.0E+00|0.0E+00|0|0 24-2.50|8.4E+00|-1.3E+01|1.1E+02|-1.1E+02|0|0 25-2.00|3.8E+01|-3.4E+01|8.2E+01|-8.2E+01|0|0 26-1.50|6.3E+01|-5.5E+01|4.2E+01|-4.0E+01|0|0 27-1.00|8.8E+01|8.8E+01|4.2E+00|-4.2E+01|0|0 28-0.50|1.0E+02|-1.0E+02|-1.2E+01|1.6E+01|0|0 290.00|1.1E+02|0|-2.1E+01|2.1E+01|0|0 300.50|9.6E+01|-9.8E+01|-1.1E+01|4.2E+00|0|0 311.00|8.4E+01|-8.8E+01|4.2E+00|0.0E+00|0|0 321.50|6.7E+01|-6.5E+01|6.3E+00|4.2E+00|0|0 332.00|5.3E+01|-5.3E+01|6.3E+01|6.3E+01|0|0 342.50|4.6E+01|-4.8E+01|6.3E+01|-2.1E+01|0|0 353.00|3.8E+01|-3.8E+01|6.3E+00|-6.3E+00|0|0 36 37Here are the results from APBS 1.5 38 39 x = 1.000 40 41 polarforces 42 qf 0 8.398642197666E+01 -1.324564548552E-05 -1.613435632529E-05 43 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 44 db 0 6.148357059184E+00 -2.667517425897E-05 -5.378919678211E-05 45 tot 0 9.013477903584E+01 -3.992081974449E-05 -6.992355310740E-05 46 qf 1 -8.466423642736E+01 -1.836748045969E-05 -3.062224428458E-05 47 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 48 db 1 2.882739230548E+00 -3.149946357588E-05 -6.291495506459E-05 49 tot 1 -8.178149719681E+01 -4.986694403557E-05 -9.353719934917E-05 50 tot all 8.353281839029E+00 -8.978776378007E-05 -1.634607524566E-04 51 52 apolarforces 53 sasa 0 -1.099776974333E+01 0.000000000000E+00 0.000000000000E+00 54 sav 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 55 wca 0 -5.826577086437E-01 -2.766670515801E-05 -2.766670515838E-05 56 tot 0 -1.158042745197E+01 -2.766670515801E-05 -2.766670515838E-05 57 sasa 1 1.111862435589E+01 0.000000000000E+00 0.000000000000E+00 58 sav 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 59 wca 1 5.826560767576E-01 -2.767485007141E-05 -2.767485007183E-05 60 tot 1 1.170128043265E+01 -2.767485007141E-05 -2.767485007183E-05 61 tot all 1.208529806779E-01 -5.534155522943E-05 -5.534155523021E-05 62 63Here are the results from APBS 1.4.2: 64 65 x = 1.000 66 67 polarforces 68 qf 0 8.398642197666E+01 -1.324564548552E-05 -1.613435632529E-05 69 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 70 db 0 6.148357059184E+00 -2.667517425897E-05 -5.378919678211E-05 71 tot 0 9.013477903584E+01 -3.992081974449E-05 -6.992355310740E-05 72 qf 1 -8.466423642736E+01 -1.836748045969E-05 -3.062224428458E-05 73 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 74 db 1 2.882739230548E+00 -3.149946357588E-05 -6.291495506459E-05 75 tot 1 -8.178149719681E+01 -4.986694403557E-05 -9.353719934917E-05 76 tot all 8.353281839029E+00 -8.978776378007E-05 -1.634607524566E-04 77 78 apolarforces 79 sasa 0 -1.099776974333E+01 0.000000000000E+00 0.000000000000E+00 80 sav 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 81 wca 0 -5.826577086437E-01 -2.766670515801E-05 -2.766670515838E-05 82 tot 0 -1.158042745197E+01 -2.766670515801E-05 -2.766670515838E-05 83 sasa 1 1.111862435589E+01 0.000000000000E+00 0.000000000000E+00 84 sav 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 85 wca 1 5.826560767576E-01 -2.767485007141E-05 -2.767485007183E-05 86 tot 1 1.170128043265E+01 -2.767485007141E-05 -2.767485007183E-05 87 tot all 1.208529806779E-01 -5.534155522943E-05 -5.534155523021E-05 88 89Here are the results from APBS 1.4.1-binary: 90 91 x = 1.000 92 93 polarforces 94 qf 0 8.398642197665E+01 -1.324563987321E-05 -1.613435751204E-05 95 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 96 db 0 6.148357059184E+00 -2.667517427189E-05 -5.378919673813E-05 97 tot 0 9.013477903583E+01 -3.992081414510E-05 -6.992355425017E-05 98 qf 1 -8.466423642736E+01 -1.836748529478E-05 -3.062224653038E-05 99 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 100 db 1 2.882739230548E+00 -3.149946357422E-05 -6.291495504390E-05 101 tot 1 -8.178149719681E+01 -4.986694886900E-05 -9.353720157428E-05 102 tot all 8.353281839026E+00 -8.978776301409E-05 -1.634607558245E-04 103 104 apolarforces 105 sasa 0 -1.099776974333E+01 0.000000000000E+00 0.000000000000E+00 106 sav 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 107 wca 0 -5.826577086437E-01 -2.766670515801E-05 -2.766670515838E-05 108 tot 0 -1.158042745197E+01 -2.766670515801E-05 -2.766670515838E-05 109 sasa 1 1.111862435589E+01 0.000000000000E+00 0.000000000000E+00 110 sav 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 111 wca 1 5.826560767576E-01 -2.767485007143E-05 -2.767485007183E-05 112 tot 1 1.170128043265E+01 -2.767485007143E-05 -2.767485007183E-05 113 tot all 1.208529806779E-01 -5.534155522944E-05 -5.534155523021E-05 114 115 Global net ELEC energy = -1.125191605614E+03 kJ/mol 116 Global net APOL energy = -1.365308087297E+01 kJ/mol 117 118Here are the results from APBS 1.4: 119 120 x = 1.000 121 122 polarforces 123 qf 0 8.398642197666E+01 -1.324564266726E-05 -1.613435892778E-05 124 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 125 db 0 6.148357059184E+00 -2.667517424343E-05 -5.378919673334E-05 126 tot 0 9.013477903584E+01 -3.992081691068E-05 -6.992355566112E-05 127 qf 1 -8.466423642735E+01 -1.836748431279E-05 -3.062224860445E-05 128 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 129 db 1 2.882739230548E+00 -3.149946358193E-05 -6.291495505310E-05 130 tot 1 -8.178149719681E+01 -4.986694789471E-05 -9.353720365755E-05 131 tot all 8.353281839034E+00 -8.978776480540E-05 -1.634607593187E-04 132 133 apolarforces 134 sasa 0 -1.099776974333E+01 0.000000000000E+00 0.000000000000E+00 135 sav 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 136 wca 0 -5.826577086437E-01 -2.766670515801E-05 -2.766670515838E-05 137 tot 0 -1.158042745197E+01 -2.766670515801E-05 -2.766670515838E-05 138 sasa 1 1.111862435589E+01 0.000000000000E+00 0.000000000000E+00 139 sav 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 140 wca 1 5.826560767576E-01 -2.767485007143E-05 -2.767485007183E-05 141 tot 1 1.170128043265E+01 -2.767485007143E-05 -2.767485007183E-05 142 tot all 1.208529806779E-01 -5.534155522944E-05 -5.534155523021E-05 143 144 Global net ELEC energy = -1.125191605614E+03 kJ/mol 145 146Here are the results from APBS 1.3: 147 148 x = 1.000 149 150 polarforces 151 qf 0 8.398640174378E+01 9.818388346045E-06 9.795992548983E-06 152 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 153 db 0 6.148361411050E+00 2.004819537885E-05 3.920937677211E-05 154 tot 0 9.013476315483E+01 2.986658372490E-05 4.900536932109E-05 155 qf 1 -8.466424236101E+01 -9.207441185028E-06 -2.534007494961E-05 156 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 157 db 1 2.882747163943E+00 1.731862478386E-05 3.267273837455E-05 158 tot 1 -8.178149519706E+01 8.111183598834E-06 7.332663424942E-06 159 tot all 8.353267957769E+00 3.797776732373E-05 5.633803274603E-05 160 161 apolarforces 162 sasa 0 -1.099776974333E+01 0.000000000000E+00 0.000000000000E+00 163 sav 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 164 wca 0 -5.826577086437E-01 -2.766670515801E-05 -2.766670515838E-05 165 tot 0 -1.158042745197E+01 -2.766670515801E-05 -2.766670515838E-05 166 sasa 1 1.111862435589E+01 0.000000000000E+00 0.000000000000E+00 167 sav 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 168 wca 1 5.826560767576E-01 -2.767485007141E-05 -2.767485007183E-05 169 tot 1 1.170128043265E+01 -2.767485007141E-05 -2.767485007183E-05 170 tot all 1.208529806779E-01 -5.534155522943E-05 -5.534155523021E-05 171 172 Global net ELEC energy = -1.125191531404E+03 kJ/mol 173 174Here are the results from APBS 1.2.1: 175 176 x = 1.000 177 178 polarforces 179 qf 0 8.398640174377E+01 9.818386932509E-06 9.795992245139E-06 180 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 181 db 0 6.148361411050E+00 2.004819530432E-05 3.920937680245E-05 182 tot 0 9.013476315482E+01 2.986658223683E-05 4.900536904759E-05 183 qf 1 -8.466424236099E+01 -9.207442514897E-06 -2.534008066980E-05 184 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 185 db 1 2.882747163943E+00 1.731862480409E-05 3.267273838847E-05 186 tot 1 -8.178149519705E+01 8.111182289197E-06 7.332657718672E-06 187 tot all 8.353267957774E+00 3.797776452602E-05 5.633802676626E-05 188 189 apolarforces 190 sasa 0 -1.099776974333E+01 0.000000000000E+00 0.000000000000E+00 191 sav 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 192 wca 0 -5.826577086437E-01 -2.766670515801E-05 -2.766670515838E-05 193 tot 0 -1.158042745197E+01 -2.766670515801E-05 -2.766670515838E-05 194 sasa 1 1.111862435589E+01 0.000000000000E+00 0.000000000000E+00 195 sav 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 196 wca 1 5.826560767576E-01 -2.767485007143E-05 -2.767485007183E-05 197 tot 1 1.170128043265E+01 -2.767485007143E-05 -2.767485007183E-05 198 tot all 1.208529806779E-01 -5.534155522944E-05 -5.534155523021E-05 199 200 Global net ELEC energy = -1.125191531404E+03 kJ/mol 201 202Here are the results from APBS 1.2: 203 204 x = 1.000 205 206 polarforces 207 qf 0 8.398640174377E+01 9.818386932509E-06 9.795992245139E-06 208 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 209 db 0 6.148361411050E+00 2.004819530432E-05 3.920937680245E-05 210 tot 0 9.013476315482E+01 2.986658223683E-05 4.900536904759E-05 211 qf 1 -8.466424236099E+01 -9.207442514897E-06 -2.534008066980E-05 212 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 213 db 1 2.882747163943E+00 1.731862480409E-05 3.267273838847E-05 214 tot 1 -8.178149519705E+01 8.111182289197E-06 7.332657718672E-06 215 tot all 8.353267957774E+00 3.797776452602E-05 5.633802676626E-05 216 217 apolarforces 218 sasa 0 -1.099776974333E+01 0.000000000000E+00 0.000000000000E+00 219 sav 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 220 wca 0 -5.826577086437E-01 -2.766670515801E-05 -2.766670515838E-05 221 tot 0 -1.158042745197E+01 -2.766670515801E-05 -2.766670515838E-05 222 sasa 1 1.111862435589E+01 0.000000000000E+00 0.000000000000E+00 223 sav 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 224 wca 1 5.826560767576E-01 -2.767485007143E-05 -2.767485007183E-05 225 tot 1 1.170128043265E+01 -2.767485007143E-05 -2.767485007183E-05 226 tot all 1.208529806779E-01 -5.534155522944E-05 -5.534155523021E-05 227 228 Global net ELEC energy = -1.125191531404E+03 kJ/mol 229 230Here are the results from APBS 1.1.0: 231 232 x = 1.000 233 234 polarforces 235 qf 0 8.398636786524E+01 3.277928951109E-05 2.248755327954E-05 236 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 237 db 0 6.148315264050E+00 6.212090029364E-05 9.765261473306E-05 238 tot 0 9.013468312929E+01 9.490018980473E-05 1.201401680126E-04 239 qf 1 -8.466453877446E+01 1.260694683844E-05 -2.688056989348E-05 240 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 241 db 1 2.882714236549E+00 9.382342500375E-05 1.225207937768E-04 242 tot 1 -8.178182453791E+01 1.064303718422E-04 9.564022388330E-05 243 tot all 8.352858591379E+00 2.013305616469E-04 2.157803918959E-04 244 245 apolarforces 246 sasa 0 -1.099776974333E+01 0.000000000000E+00 0.000000000000E+00 247 sav 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 248 wca 0 -5.826577086437E-01 -2.766670515801E-05 -2.766670515838E-05 249 tot 0 -1.158042745197E+01 -2.766670515801E-05 -2.766670515838E-05 250 sasa 1 1.111862435589E+01 0.000000000000E+00 0.000000000000E+00 251 sav 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 252 wca 1 5.826560767576E-01 -2.767485007143E-05 -2.767485007183E-05 253 tot 1 1.170128043265E+01 -2.767485007143E-05 -2.767485007183E-05 254 tot all 1.208529806779E-01 -5.534155522944E-05 -5.534155523021E-05 255 256 Global net ELEC energy = -1.125192402906E+03 kJ/mol 257 258Here are the results from APBS 0.5.0: 259 260 x = -3.000 261 sasa 0 2.014e-01 0.000e+00 0.000e+00 262 sasa 1 2.014e-01 0.000e+00 0.000e+00 263 sasa 0 2.014243542734E-01 0.000000000000E+00 0.000000000000E+00 264 qf 0 2.402694548782E-01 1.193684463475E-04 9.707135192876E-05 265 qf 1 2.402694548782E-01 1.193684463475E-04 9.707135192876E-05 266 db 0 -1.040061396733E+00 5.059871689052E-05 1.004179762749E-04 267 db 1 -1.040061396733E+00 5.059871689052E-05 1.004179762749E-04 268 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 269 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 270 Global net ELEC energy = -1.494109084160E+03 kJ/mol 271 Global net APOL energy = 1.073537020853E-01 kJ/mol 272 x = -2.500 273 sasa 0 -1.047e+01 0.000e+00 0.000e+00 274 sasa 1 1.088e+01 0.000e+00 0.000e+00 275 sasa 0 -1.047406642222E+01 0.000000000000E+00 0.000000000000E+00 276 qf 0 9.670776686682E+00 3.067299706303E-05 8.525779585775E-06 277 qf 1 -9.776393142038E+00 1.160701475502E-04 9.737743502613E-05 278 db 0 1.128766544950E+02 4.216378707828E-05 1.156092840465E-04 279 db 1 -1.018562119621E+02 1.332582044569E-04 2.007546725043E-04 280 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 281 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 282 Global net ELEC energy = -1.453172513724E+03 kJ/mol 283 Global net APOL energy = 1.127544530116E-01 kJ/mol 284 x = -2.000 285 sasa 0 -1.088e+01 0.000e+00 0.000e+00 286 sasa 1 1.092e+01 0.000e+00 0.000e+00 287 sasa 0 -1.087691513076E+01 0.000000000000E+00 0.000000000000E+00 288 qf 0 3.600129707630E+01 1.673257382577E-05 -3.172493445854E-06 289 qf 1 -3.698431978276E+01 1.362593318370E-04 1.348136933229E-04 290 db 0 7.641808295612E+01 8.426812747154E-05 1.501550525155E-04 291 db 1 -7.630995607470E+01 1.930747292853E-04 2.577078768374E-04 292 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 293 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 294 Global net ELEC energy = -1.395864905308E+03 kJ/mol 295 Global net APOL energy = 1.202783777713E-01 kJ/mol 296 x = -1.50 297 sasa 0 -1.055e+01 0.000e+00 0.000e+00 298 sasa 1 1.064e+01 0.000e+00 0.000e+00 299 sasa 0 -1.055463616393E+01 0.000000000000E+00 0.000000000000E+00 300 qf 0 6.263390243427E+01 -1.039272251661E-05 -3.653632695350E-05 301 qf 1 -6.274351718559E+01 6.171199346571E-05 3.641783990404E-05 302 db 0 4.141531409141E+01 8.939020846417E-05 1.464873997274E-04 303 db 1 -3.980350645690E+01 1.618242786613E-04 2.096874862673E-04 304 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 305 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 306 Global net ELEC energy = -1.343413508063E+03 kJ/mol 307 Global net APOL energy = 1.278197055953E-01 kJ/mol 308 x = -1.00 309 sasa 0 -1.104e+01 0.000e+00 0.000e+00 310 sasa 1 1.080e+01 0.000e+00 0.000e+00 311 sasa 0 -1.103805461418E+01 0.000000000000E+00 0.000000000000E+00 312 qf 0 8.602515079485E+01 1.679958402518E-05 -1.286070388760E-06 313 qf 1 -8.589474499290E+01 4.904393981795E-05 2.948346215562E-05 314 db 0 5.146620466700E+00 1.263326043428E-04 1.972642536915E-04 315 db 1 -2.462461594184E+00 1.419028113702E-04 2.025478366045E-04 316 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 317 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 318 Global net ELEC energy = -1.297718358292E+03 kJ/mol 319 Global net APOL energy = 1.354538497618E-01 kJ/mol 320 x = -0.500 321 sasa 0 -1.088e+01 0.000e+00 0.000e+00 322 sasa 1 1.080e+01 0.000e+00 0.000e+00 323 sasa 0 -1.087691513076E+01 0.000000000000E+00 0.000000000000E+00 324 qf 0 1.011157426881E+02 3.495539842345E-05 2.650020071179E-05 325 qf 1 -1.018411965567E+02 2.379958570171E-05 7.021000073448E-06 326 db 0 -1.147809320720E+01 1.908780322530E-04 2.832722451268E-04 327 db 1 2.221256509495E+01 1.621554833141E-04 2.462408961005E-04 328 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 329 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 330 Global net ELEC energy = -1.253921668205E+03 kJ/mol 331 Global net APOL energy = 1.431402031209E-01 kJ/mol 332 x = 0.000 333 sasa 0 -1.047e+01 0.000e+00 0.000e+00 334 sasa 1 1.055e+01 0.000e+00 0.000e+00 335 sasa 0 -1.047406642222E+01 0.000000000000E+00 0.000000000000E+00 336 qf 0 1.076485044405E+02 4.150254188932E-05 2.584327997210E-05 337 qf 1 -1.076452387179E+02 1.116736665075E-05 -1.918731685710E-05 338 db 0 -2.164756414609E+01 1.200915665417E-04 1.684440777983E-04 339 db 1 2.928788039760E+01 1.264642983339E-04 1.736212475138E-04 340 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 341 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 342 Global net ELEC energy = -1.211966318316E+03 kJ/mol 343 Global net APOL energy = 1.508265564799E-01 kJ/mol 344 x = 0.500 345 sasa 0 -1.072e+01 0.000e+00 0.000e+00 346 sasa 1 1.059e+01 0.000e+00 0.000e+00 347 sasa 0 -1.071577564735E+01 0.000000000000E+00 0.000000000000E+00 348 qf 0 1.027354991386E+02 2.555484206199E-05 1.063932308940E-05 349 qf 1 -1.027864740990E+02 4.081203889223E-05 2.562624208050E-05 350 db 0 -1.024263914547E+01 6.237801032056E-05 9.677805192977E-05 351 db 1 4.694564975253E+00 7.269351372102E-05 1.062464666717E-04 352 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 353 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 354 Global net ELEC energy = -1.169410509835E+03 kJ/mol 355 Global net APOL energy = 1.585419149460E-01 kJ/mol 356 x = 1.000 357 sasa 0 -1.100e+01 0.000e+00 0.000e+00 358 sasa 1 1.112e+01 0.000e+00 0.000e+00 359 sasa 0 -1.099776974333E+01 0.000000000000E+00 0.000000000000E+00 360 qf 0 8.398636786523E+01 3.277928825388E-05 2.248755650954E-05 361 qf 1 -8.466453877447E+01 1.260694492290E-05 -2.688056972615E-05 362 db 0 6.148315264050E+00 6.212090033654E-05 9.765261477356E-05 363 db 1 2.882714236549E+00 9.382342501820E-05 1.225207938255E-04 364 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 365 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 366 Global net ELEC energy = -1.125192402906E+03 kJ/mol 367 Global net APOL energy = 1.661992631981E-01 kJ/mol 368 x = 1.500 369 sasa 0 -1.068e+01 0.000e+00 0.000e+00 370 sasa 1 1.072e+01 0.000e+00 0.000e+00 371 sasa 0 -1.067549077649E+01 0.000000000000E+00 0.000000000000E+00 372 qf 0 6.661368503641E+01 3.283120005903E-05 2.336264942404E-05 373 qf 1 -6.687857770544E+01 3.794378201242E-07 -4.537653753875E-05 374 db 0 7.100467586189E+00 6.377840082367E-05 1.004771191938E-04 375 db 1 3.082008432733E+00 1.019851332113E-04 1.318438583362E-04 376 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 377 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 378 Global net ELEC energy = -1.087409226682E+03 kJ/mol 379 Global net APOL energy = 1.739378257498E-01 kJ/mol 380 x = 2.000 381 sasa 0 -1.092e+01 0.000e+00 0.000e+00 382 sasa 1 1.096e+01 0.000e+00 0.000e+00 383 sasa 0 -1.091720000162E+01 0.000000000000E+00 0.000000000000E+00 384 qf 0 5.395122212118E+01 3.402365136823E-05 2.463252404579E-05 385 qf 1 -5.435238595073E+01 2.345850272885E-05 5.498720638168E-06 386 db 0 7.099496363901E+00 6.338076881104E-05 9.960971260094E-05 387 db 1 1.822551374452E+00 7.422787937764E-05 1.097869885768E-04 388 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 389 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 390 Global net ELEC energy = -1.056724540553E+03 kJ/mol 391 Global net APOL energy = 1.814733525524E-01 kJ/mol 392 x = 2.500 393 sasa 0 -1.072e+01 0.000e+00 0.000e+00 394 sasa 1 1.068e+01 0.000e+00 0.000e+00 395 sasa 0 -1.071577564735E+01 0.000000000000E+00 0.000000000000E+00 396 qf 0 4.454222472665E+01 3.558462567387E-05 2.660491501258E-05 397 qf 1 -4.504040092314E+01 -1.044092908553E-05 -3.622045970037E-05 398 db 0 7.053724444849E+00 6.155505900578E-05 9.694085460358E-05 399 db 1 -2.309382970894E+00 6.271891825021E-05 9.531078126617E-05 400 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 401 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 402 Global net ELEC energy = -1.032072744366E+03 kJ/mol 403 Global net APOL energy = 1.893047314465E-01 kJ/mol 404 x = 3.000 405 sasa 0 -1.092e+01 0.000e+00 0.000e+00 406 sasa 1 1.051e+01 0.000e+00 0.000e+00 407 sasa 0 -1.091720000162E+01 0.000000000000E+00 0.000000000000E+00 408 qf 0 3.737527031761E+01 3.343902445084E-05 2.403559379423E-05 409 qf 1 -3.737539015853E+01 4.414820479892E-05 3.441749305654E-05 410 db 0 7.008341960925E+00 6.385969683875E-05 1.003016820956E-04 411 db 1 -7.008312180867E+00 7.315905619890E-05 1.101572582696E-04 412 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 413 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 414 Global net ELEC energy = -1.011312542835E+03 kJ/mol 415 Global net APOL energy = 1.969446766344E-01 kJ/mol 416 x = 3.500 417 sasa 0 -1.064e+01 0.000e+00 0.000e+00 418 sasa 1 1.068e+01 0.000e+00 0.000e+00 419 sasa 0 -1.063520590564E+01 0.000000000000E+00 0.000000000000E+00 420 qf 0 3.179181222228E+01 3.472564738899E-05 2.566914250463E-05 421 qf 1 -3.259379322155E+01 1.216664204331E-05 -2.497181119826E-05 422 db 0 6.969782295514E+00 6.257908926389E-05 9.840967875397E-05 423 db 1 7.904107869827E+00 8.728726024045E-05 1.158752820808E-04 424 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 425 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 426 Global net ELEC energy = -9.936580311110E+02 kJ/mol 427 Global net APOL energy = 2.046252289721E-01 kJ/mol 428 x = 4.000 429 sasa 0 0.000e+00 0.000e+00 0.000e+00 430 sasa 1 0.000e+00 0.000e+00 0.000e+00 431 sasa 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 432 qf 0 2.736006693935E+01 3.271235623929E-05 2.341325695619E-05 433 qf 1 -2.776033811952E+01 8.396915386866E-06 -3.668786316582E-05 434 db 0 6.937279812724E+00 6.412225118915E-05 1.008451446546E-04 435 db 1 1.489454481196E+00 1.060308624524E-04 1.379944549983E-04 436 ib 0 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 437 ib 1 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 438 Global net ELEC energy = -9.786249660218E+02 kJ/mol 439 Global net APOL energy = 2.091848317949E-01 kJ/mol 440 441 442