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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) | OU6I |
Formula | C320H642 |
IUPAC InChI Key | DQUHSTFEXRSMOO-DWROTSPQSA-N |
IUPAC InChI | InChI=1S/C320H642/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-85-89-93-97-101-105-109-113-117-121-125-129-132-136-142-148-154-160-166-172-178-184-190-196-202-208-214-220-226-232-238-244-250-256-262-268-274-280-286-292-298-304-310-316-319(313-307-301-295-289-283-277-271-265-259-253-247-241-235-229-223-217-211-205-199-193-187-181-175-169-163-157-151-145-139-133-128-124-120-116-112-108-104-100-96-92-88-84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)317-311-305-299-293-287-281-275-269-263-257-251-245-239-233-227-221-215-209-203-197-191-185-179-173-167-161-155-149-143-137-138-144-150-156-162-168-174-180-186-192-198-204-210-216-222-228-234-240-246-252-258-264-270-276-282-288-294-300-306-312-318-320(314-308-302-296-290-284-278-272-266-260-254-248-242-236-230-224-218-212-206-200-194-188-182-176-170-164-158-152-146-140-134-130-126-122-118-114-110-106-102-98-94-90-86-82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)315-309-303-297-291-285-279-273-267-261-255-249-243-237-231-225-219-213-207-201-195-189-183-177-171-165-159-153-147-141-135-131-127-123-119-115-111-107-103-99-95-91-87-83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h319-320H,5-318H2,1-4H3/t319-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
Number of atoms | 962 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 364677 |
Visibility | Public |
Molecule Tags |
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No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.
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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.