Click table to toggle details.
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 | heteromolecule |
Residue Name (RNME) | QUPH |
Formula | C160H322O100 |
IUPAC InChI Key | AFDHMSMIBZPMGE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C160H322O100/c161-1-3-163-5-7-165-9-47-185-85-123-223-225-125-87-187-49-11-167-13-51-189-89-127-227-229-129-91-191-53-15-169-17-55-193-93-131-231-233-133-95-195-57-19-171-21-59-197-97-135-235-237-137-99-199-61-23-173-25-63-201-101-139-239-241-141-103-203-65-27-175-29-67-205-105-143-243-245-145-107-207-69-31-177-33-71-209-109-147-247-249-149-111-211-73-35-179-37-75-213-113-151-251-253-153-115-215-77-39-181-41-79-217-117-155-255-257-157-119-219-81-43-183-45-83-221-121-159-259-260-160-122-222-84-46-184-44-82-220-120-158-258-256-156-118-218-80-42-182-40-78-216-116-154-254-252-152-114-214-76-38-180-36-74-212-112-150-250-248-148-110-210-72-34-178-32-70-208-108-146-246-244-144-106-206-68-30-176-28-66-204-104-142-242-240-140-102-202-64-26-174-24-62-200-100-138-238-236-136-98-198-60-22-172-20-58-196-96-134-234-232-132-94-194-56-18-170-16-54-192-92-130-230-228-128-90-190-52-14-168-12-50-188-88-126-226-224-124-86-186-48-10-166-8-6-164-4-2-162/h161-162H,1-160H2 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCOOCCOCCOCCOCCO |
Number of atoms | 582 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 332355 |
Visibility | Public |
Molecule Tags |
Generating ...
Generating ...
Generating ...
No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
Access to this feature is currently restricted
The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.