* This is pymerk v0.1.0 * Starting workflow with 12 conformers ************************* * Stage: 1_prescreening * ************************* * Filtering on g* (threshold: 0.006374 a.u.) * Setup Summary: - Components: elec=MAIN, gsolv=AUX, gtrv=NONE - Main driver: VlxDriver[pbe/def2-sv(p)] - Aux driver: XtbDriver[gfn2,alpb(water)] > Conformer #1: -457.71303820 a.u. > Conformer #2: -457.71312318 a.u. > Conformer #3: -457.71252233 a.u. > Conformer #4: -457.71276560 a.u. > Conformer #5: -457.71195711 a.u. > Conformer #6: -457.71156480 a.u. > Conformer #7: -457.70707398 a.u. > Conformer #8: -457.70766134 a.u. > Conformer #9: -457.69820020 a.u. > Conformer #10: -457.69290681 a.u. > Conformer #11: -457.69315862 a.u. > Conformer #12: -457.70610623 a.u. * Final values: g* Δg* Conformer #1 -457.71303820 0.00008499 * Conformer #2 -457.71312318 0.00000000 * Conformer #3 -457.71252233 0.00060085 * Conformer #4 -457.71276560 0.00035758 * Conformer #5 -457.71195711 0.00116607 * Conformer #6 -457.71156480 0.00155839 * Conformer #7 -457.70707398 0.00604920 * Conformer #8 -457.70766134 0.00546185 * Conformer #9 -457.69820020 0.01492298 Conformer #10 -457.69290681 0.02021638 Conformer #11 -457.69315862 0.01996457 Conformer #12 -457.70610623 0.00701695 * Done, retained 8 conformer(s) * RMSD matrix (Å) for 8 structures: ..r #1 ..r #2 ..r #3 ..r #4 ..r #5 ..r #6 ..r #7 ..r #8 Conformer #1 0.000 Conformer #2 2.006 0.000 Conformer #3 1.891 0.718 0.000 Conformer #4 1.913 2.032 1.899 0.000 Conformer #5 2.155 2.155 1.918 0.930 0.000 Conformer #6 2.157 2.243 2.112 1.566 1.399 0.000 Conformer #7 2.235 1.826 1.710 1.577 1.714 2.174 0.000 Conformer #8 2.007 1.811 1.840 2.095 2.382 2.418 2.373 0.000 ********************** * Stage: 2_screening * ********************** * Filtering on G* (threshold: 0.005578 a.u.) * Setup Summary: - Components: elec=MAIN, gsolv=AUX, gtrv=AUX - Main driver: VlxDriver[rcam-b3lyp/def2-svpd] - Aux driver: XtbDriver[gfn2,alpb(water)] > Conformer #1: -458.11929003 a.u. > Conformer #2: -458.11914097 a.u. > Conformer #3: -458.11949591 a.u. > Conformer #4: -458.12096825 a.u. > Conformer #5: -458.11965384 a.u. > Conformer #6: -458.12256161 a.u. > Conformer #7: -458.11502923 a.u. > Conformer #8: -458.12006107 a.u. * Final values: G* ΔG* Conformer #1 -458.11929003 0.00327158 * Conformer #2 -458.11914097 0.00342063 * Conformer #3 -458.11949591 0.00306570 * Conformer #4 -458.12096825 0.00159336 * Conformer #5 -458.11965384 0.00290777 * Conformer #6 -458.12256161 0.00000000 * Conformer #7 -458.11502923 0.00753238 Conformer #8 -458.12006107 0.00250053 * * Done, retained 7 conformer(s) * RMSD matrix (Å) for 7 structures: ..r #1 ..r #2 ..r #3 ..r #4 ..r #5 ..r #6 ..r #8 Conformer #1 0.000 Conformer #2 2.006 0.000 Conformer #3 1.891 0.718 0.000 Conformer #4 1.913 2.032 1.899 0.000 Conformer #5 2.155 2.155 1.918 0.930 0.000 Conformer #6 2.157 2.243 2.112 1.566 1.399 0.000 Conformer #8 2.007 1.811 1.840 2.095 2.382 2.418 0.000 ********************* * Stage: 3_optimize * ********************* * Macro-Optimization on G* (threshold: 0.004781 a.u.) * Setup Summary: - Components: elec=MAIN, gsolv=MAIN, gtrv=AUX - Main driver: VlxDriver[rcam-b3lyp/def2-svpd,cpcm(80.0)] - Aux driver: XtbDriver[gfn2,alpb(water)] > Macrocycle 1 - Otimizing Conformer #1... E=-458.09069001, grad=0.000924 [NOT CONVERGED] - Otimizing Conformer #2... E=-458.09109825, grad=0.001303 [NOT CONVERGED] - Otimizing Conformer #3... E=-458.09066865, grad=0.001203 [NOT CONVERGED] - Otimizing Conformer #4... E=-458.09116329, grad=0.001065 [NOT CONVERGED] - Otimizing Conformer #5... E=-458.09055429, grad=0.000923 [NOT CONVERGED] - Otimizing Conformer #6... E=-458.09189787, grad=0.001786 [NOT CONVERGED] - Otimizing Conformer #8... E=-458.09186747, grad=0.001577 [NOT CONVERGED] → retained 7 conformer(s) > Macrocycle 2 - Otimizing Conformer #1... E=-458.09077397, grad=0.000510 [CONVERGED] - Otimizing Conformer #2... E=-458.09108284, grad=0.000507 [CONVERGED] - Otimizing Conformer #3... E=-458.09078190, grad=0.000565 [CONVERGED] - Otimizing Conformer #4... E=-458.09145499, grad=0.000362 [NOT CONVERGED] - Otimizing Conformer #5... E=-458.09077463, grad=0.000399 [NOT CONVERGED] - Otimizing Conformer #6... E=-458.09253505, grad=0.001662 [NOT CONVERGED] - Otimizing Conformer #8... E=-458.09249696, grad=0.001638 [NOT CONVERGED] → retained 7 conformer(s) > Macrocycle 3 - Otimizing Conformer #4... E=-458.09145698, grad=0.000237 [CONVERGED] - Otimizing Conformer #5... E=-458.09076922, grad=0.000219 [CONVERGED] - Otimizing Conformer #6... E=-458.09262554, grad=0.000345 [NOT CONVERGED] - Otimizing Conformer #8... E=-458.09279152, grad=0.000816 [NOT CONVERGED] → retained 7 conformer(s) > Macrocycle 4 - Otimizing Conformer #6... E=-458.09262669, grad=0.000268 [CONVERGED] - Otimizing Conformer #8... E=-458.09269508, grad=0.000862 [NOT CONVERGED] → retained 7 conformer(s) > Macrocycle 5 - Otimizing Conformer #8... E=-458.09270051, grad=0.000564 [CONVERGED] → retained 7 conformer(s) * Final values: G* ΔG* Conformer #1 -458.09077397 0.00192654 * Conformer #2 -458.09108284 0.00161767 * Conformer #3 -458.09078190 0.00191861 * Conformer #4 -458.09145698 0.00124353 * Conformer #5 -458.09076922 0.00193129 * Conformer #6 -458.09262669 0.00007382 * Conformer #8 -458.09270051 0.00000000 * * Done, retained 7 conformer(s) * RMSD matrix (Å) for 7 structures: ..r #1 ..r #2 ..r #3 ..r #4 ..r #5 ..r #6 ..r #8 Conformer #1 0.000 Conformer #2 2.051 0.000 Conformer #3 1.936 0.740 0.000 Conformer #4 1.970 2.060 1.966 0.000 Conformer #5 2.172 2.169 1.961 0.879 0.000 Conformer #6 2.179 2.252 2.157 1.643 1.579 0.000 Conformer #8 2.305 1.916 1.959 2.204 2.411 2.436 0.000 *********************** * Stage: 4_refinement * *********************** * Boltzmann population filtering on ΔG* (threshold: 0.950) * Setup Summary: - Components: elec=MAIN, gsolv=MAIN, gtrv=AUX - Main driver: VlxDriver[wb97m-d4/def2-svpd,smd(water)] - Aux driver: XtbDriver[gfn2,alpb(water)] > Conformer #1: -458.35599305 a.u. > Conformer #2: -458.35614458 a.u. > Conformer #3: -458.35607541 a.u. > Conformer #4: -458.35658399 a.u. > Conformer #5: -458.35634548 a.u. > Conformer #6: -458.35667792 a.u. > Conformer #8: -458.35756641 a.u. * Final Boltzmann population: G* ΔG* Pop % Conformer #1 -458.35599305 0.00157337 7.2 * Conformer #2 -458.35614458 0.00142183 8.4 * Conformer #3 -458.35607541 0.00149100 7.8 * Conformer #4 -458.35658399 0.00098243 13.4 * Conformer #5 -458.35634548 0.00122093 10.4 * Conformer #6 -458.35667792 0.00088849 14.8 * Conformer #8 -458.35756641 0.00000000 38.0 * * Done, retained 7 conformer(s)