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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Template |
Total Processing Time | NA (hh:mm:ss) |
Molecule Type | sugar |
Residue Name (RNME) | 6VNY |
Formula | C240H402O201 |
IUPAC InChI Key | LAXBZSLSPZGVDT-WICLCSMYSA-N |
IUPAC InChI | InChI=1S/C240H402O201/c241-1-41-81(281)82(282)123(323)202(364-41)404-163-43(3-243)366-204(125(325)84(163)284)406-165-45(5-245)368-206(127(327)86(165)286)408-167-47(7-247)370-208(129(329)88(167)288)410-169-49(9-249)372-210(131(331)90(169)290)412-171-51(11-251)374-212(133(333)92(171)292)414-173-53(13-253)376-214(135(335)94(173)294)416-175-55(15-255)378-216(137(337)96(175)296)418-177-57(17-257)380-218(139(339)98(177)298)420-179-59(19-259)382-220(141(341)100(179)300)422-181-61(21-261)384-222(143(343)102(181)302)424-183-63(23-263)386-224(145(345)104(183)304)426-185-65(25-265)388-226(147(347)106(185)306)428-187-67(27-267)390-228(149(349)108(187)308)430-189-69(29-269)392-230(151(351)110(189)310)432-191-71(31-271)394-232(153(353)112(191)312)434-193-73(33-273)396-234(155(355)114(193)314)436-195-75(35-275)398-236(157(357)116(195)316)438-197-77(37-277)400-238(159(359)118(197)318)440-199-79(39-279)402-240(161(361)120(199)320)441-200-80(40-280)401-239(160(360)121(200)321)439-198-78(38-278)399-237(1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@ |
Number of atoms | 843 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 311002 |
Visibility | Public |
Molecule Tags |
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