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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 | heteromolecule |
Residue Name (RNME) | QVDQ |
Formula | C200H402O100 |
IUPAC InChI Key | PCPGJNCTBKOAMV-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C200H402O100/c1-2-202-5-6-204-9-10-206-13-14-208-17-18-210-21-22-212-25-26-214-29-30-216-33-34-218-37-38-220-41-42-222-45-46-224-49-50-226-53-54-228-57-58-230-61-62-232-65-66-234-69-70-236-73-74-238-77-78-240-81-82-242-85-86-244-89-90-246-93-94-248-97-98-250-101-102-252-105-106-254-109-110-256-113-114-258-117-118-260-121-122-262-125-126-264-129-130-266-133-134-268-137-138-270-141-142-272-145-146-274-149-150-276-153-154-278-157-158-280-161-162-282-165-166-284-169-170-286-173-174-288-177-178-290-181-182-292-185-186-294-189-190-296-193-194-298-197-198-300-200-199-299-196-195-297-192-191-295-188-187-293-184-183-291-180-179-289-176-175-287-172-171-285-168-167-283-164-163-281-160-159-279-156-155-277-152-151-275-148-147-273-144-143-271-140-139-269-136-135-267-132-131-265-128-127-263-124-123-261-120-119-259-116-115-257-112-111-255-108-107-253-104-103-251-100-99-249-96-95-247-92-91-245-88-87-243-84-83-241-80-79-239-76-75-237-72-71-235-68-67-233-64-63-231-60-59-229-56-55-227-52-51-225-48-47-223-44-43-221-40-39-219-36-35-217-32-31-215-28-27-213-24-23-211-20-19-209-16-15-207-12-11-205-8-7-203-4-3-201/h201H,2-200H2,1H3 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC |
Number of atoms | 702 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 341046 |
Visibility | Public |
Molecule Tags |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.