MD Topology | NMR | X-Ray

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Processing Information

QM Processing Stage

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

Data

Current Processing State	Completed
Total Processing Time	NA (hh:mm:ss)

Molecule Information
Molecular Dynamics (MD) Files

Molecule Information


Molecule Type	heteromolecule
Residue Name (RNME)	AON
Formula	None
IUPAC InChI Key	None
IUPAC InChI	None
IUPAC Name
Common Name
Canonical SMILES (Daylight)	NULL
Number of atoms	10
Net Charge	0
Forcefield	multiple
Molecule ID	567
Visibility	Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version	53A5 (IFP53A5.dat)
Upload Date	2009-09-25 21:16:51
Literature Reference	Link

Affiliated Pre-Equilibrated Systems

Author	Name	Description	Link
Oostenbrink, Villa, Mark and Van Gunsteren ...	512 aceton	Rectangular box; 512 molecules	Link
Oostenbrink, Villa, Mark and Van Gunsteren ...	512 acetone	Rectangular box; 512 molecules	Link

Topology History

Other conformers for this molecule (501-600 of 633)

The highlighted row is the currently viewed molecule with the following conditions:
Green: the current molecule has the lowest QM energy in the set.
Yellow: the current molecule is within 2 kJ.mol^-1 of the minimum energy.
Red: the current molecule is above 2 kJ.mol^-1 of the minimum energy.

Compare All Topologies (633)RMSD Matrix (633)

Molid	Formula >	Iupac	Common Name	Atoms	Charge	Curation	Visibility	Δ Qm Optimized Energy (kJ.mol^-1)	Compare
17541	None	-	-	29	0	Manual	Public	N/A	Compare with
5639	None	-	-	127	0	Manual	Public	N/A	Compare with
17152	None	-	-	16	-1	Manual	Public	N/A	Compare with
2749	None	-	-	14	0	Manual*	Public	N/A	Compare with
17305	None	-	-	23	0	Manual	Public	N/A	Compare with
17337	None	-	-	18	0	Manual	Public	N/A	Compare with
17490	None	-	-	22	0	Manual	Public	N/A	Compare with
1539	None	-	-	137	0	Manual*	Public	N/A	Compare with
1584	None	-	-	137	0	Manual*	Public	N/A	Compare with
17254	None	-	-	27	0	Manual	Public	N/A	Compare with
17407	None	-	-	28	-1	Manual	Public	N/A	Compare with
17439	None	-	-	25	0	Manual	Public	N/A	Compare with
17473	None	-	-	23	0	Manual	Public	N/A	Compare with
17505	None	-	-	29	0	Manual	Public	N/A	Compare with
1562	None	-	-	125	0	Manual*	Public	N/A	Compare with
17237	None	-	-	16	-1	Manual	Public	N/A	Compare with
1604	None	-	-	16	0	Manual*	Public	N/A	Compare with
17269	None	-	-	18	0	Manual	Public	N/A	Compare with
17422	None	-	-	21	0	Manual	Public	N/A	Compare with
17454	None	-	-	28	0	Manual	Public	N/A	Compare with
215	None	-	-	19	0	Manual*	Public	N/A	Compare with
17186	None	-	-	15	0	Manual	Public	N/A	Compare with
17218	None	-	-	31	1	Manual	Public	N/A	Compare with
17371	None	-	-	18	-1	Manual	Public	N/A	Compare with
17524	None	-	-	21	-1	Manual	Public	N/A	Compare with
18622	None	-	-	49	-3	Manual*	Public	N/A	Compare with
6871	None	-	-	108	0	Manual*	Public	N/A	Compare with
1733	None	-	-	81	0	Manual*	Public	N/A	Compare with
17288	None	-	-	17	0	Manual	Public	N/A	Compare with
3500	None	-	-	18	0	Manual*	Public	N/A	Compare with
17320	None	-	-	24	0	Manual	Public	N/A	Compare with
17201	None	-	-	33	1	Manual	Public	N/A	Compare with
17354	None	-	-	23	0	Manual	Public	N/A	Compare with
17386	None	-	-	20	-2	Manual	Public	N/A	Compare with
17539	None	-	-	19	-2	Manual	Public	N/A	Compare with
5182	None	-	-	110	-8	Manual*	Public	N/A	Compare with
17150	None	-	-	16	-1	Manual	Public	N/A	Compare with
2745	None	-	-	24	0	Manual*	Public	N/A	Compare with
17303	None	-	-	25	0	Manual	Public	N/A	Compare with
4581	None	-	-	161	-8	Manual*	Public	N/A	Compare with
17335	None	-	-	30	1	Manual	Public	N/A	Compare with
17488	None	-	-	21	0	Manual	Public	N/A	Compare with
1532	None	-	-	149	0	Manual*	Public	N/A	Compare with
1582	None	-	-	119	0	Manual*	Public	N/A	Compare with
17252	None	-	-	23	-2	Manual	Public	N/A	Compare with
17405	None	-	-	28	-1	Manual	Public	N/A	Compare with
17437	None	-	-	25	0	Manual	Public	N/A	Compare with
173	None	-	-	20	0	Manual*	Public	N/A	Compare with
17169	None	-	-	28	0	Manual	Public	N/A	Compare with
576	None	-	-	26	0	Manual*	Public	N/A	Compare with
17503	None	-	-	32	0	Manual	Public	N/A	Compare with
1560	None	-	-	123	0	Manual*	Public	N/A	Compare with
17235	None	-	-	26	0	Manual	Public	N/A	Compare with
1602	None	-	-	20	0	Manual*	Public	N/A	Compare with
17267	None	-	-	19	0	Manual	Public	N/A	Compare with
17420	None	-	-	21	0	Manual	Public	N/A	Compare with
17452	None	-	-	23	0	Manual	Public	N/A	Compare with
213	None	-	-	27	0	Manual*	Public	N/A	Compare with
17184	None	-	-	23	0	Manual	Public	N/A	Compare with
1511	None	-	-	131	0	Manual*	Public	N/A	Compare with
17216	None	-	-	29	0	Manual	Public	N/A	Compare with
17369	None	-	-	18	-1	Manual	Public	N/A	Compare with
17522	None	-	-	21	-1	Manual	Public	N/A	Compare with
18620	None	-	-	49	-3	Manual	Public	N/A	Compare with
6461	None	-	-	15	0	Manual	Public	N/A	Compare with
1731	None	-	-	74	0	Manual*	Public	N/A	Compare with
17286	None	-	-	17	0	Manual	Public	N/A	Compare with
3488	None	-	-	12	0	Manual*	Public	N/A	Compare with
17318	None	-	-	24	0	Manual	Public	N/A	Compare with
17471	None	-	-	24	0	Manual	Public	N/A	Compare with
17352	None	-	-	15	0	Manual	Public	N/A	Compare with
17384	None	-	-	23	0	Manual	Public	N/A	Compare with
17537	None	-	-	19	-2	Manual	Public	N/A	Compare with
5100	None	-	-	58	-6	Manual*	Public	N/A	Compare with
17148	None	-	-	33	1	Manual	Public	N/A	Compare with
2672	None	-	-	39	0	Manual	Public	N/A	Compare with
17301	None	-	-	25	0	Manual	Public	N/A	Compare with
4579	None	-	-	161	-8	Manual*	Public	N/A	Compare with
17333	None	-	-	30	1	Manual	Public	N/A	Compare with
17486	None	-	-	21	0	Manual	Public	N/A	Compare with
17518	None	-	-	28	0	Manual	Public	N/A	Compare with
1525	None	-	-	147	0	Manual*	Public	N/A	Compare with
1579	None	-	-	143	0	Manual*	Public	N/A	Compare with
17250	None	-	-	23	-2	Manual	Public	N/A	Compare with
17282	None	-	-	23	0	Manual	Public	N/A	Compare with
17403	None	-	-	16	-1	Manual	Public	N/A	Compare with
17435	None	-	-	21	-1	Manual	Public	N/A	Compare with
171	None	-	-	14	0	Manual*	Public	N/A	Compare with
17167	None	-	-	27	0	Manual	Public	N/A	Compare with
574	None	-	-	17	0	Manual*	Public	N/A	Compare with
17199	None	-	-	26	1	Manual	Public	N/A	Compare with
1557	None	-	-	131	0	Manual*	Public	N/A	Compare with
17233	None	-	-	26	0	Manual	Public	N/A	Compare with
1598	None	-	-	6	0	Manual*	Public	N/A	Compare with
17265	None	-	-	19	0	Manual	Public	N/A	Compare with
17418	None	-	-	21	0	Manual	Public	N/A	Compare with
17450	None	-	-	23	0	Manual	Public	N/A	Compare with
211	None	-	-	14	0	Manual*	Public	N/A	Compare with
17182	None	-	-	23	0	Manual	Public	N/A	Compare with
1507	None	-	-	138	0	Manual*	Public	N/A	Compare with