MD Topology | NMR | X-Ray

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Processing Information

QM Processing Stage

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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

Data

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

Molecule Information
Molecular Dynamics (MD) Files

Molecule Information


Molecule Type	lipid
Residue Name (RNME)	LAN
Formula	None
IUPAC InChI Key	None
IUPAC InChI	None
IUPAC Name
Common Name
Canonical SMILES (Daylight)	NULL
Number of atoms	81
Net Charge	0
Forcefield	multiple
Molecule ID	1733
Visibility	Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version	53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date	2010-09-14 10:41:07
Literature Reference

Topology History

Other conformers for this molecule (201-300 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
17458	None	-	-	28	0	Manual	Public	N/A	Compare with
2694	None	-	-	77	-3	Manual	Public	N/A	Compare with
4580	None	-	-	161	-8	Manual*	Public	N/A	Compare with
17343	None	-	-	23	-2	Manual	Public	N/A	Compare with
17375	None	-	-	30	-1	Manual	Public	N/A	Compare with
1526	None	-	-	143	0	Manual*	Public	N/A	Compare with
17528	None	-	-	18	0	Manual	Public	N/A	Compare with
1581	None	-	-	149	0	Manual*	Public	N/A	Compare with
21025	None	-	-	209	-4	Manual*	Public	N/A	Compare with
17174	None	-	-	25	0	Manual	Public	N/A	Compare with
17206	None	-	-	18	0	Manual	Public	N/A	Compare with
17292	None	-	-	28	0	Manual	Public	N/A	Compare with
17324	None	-	-	18	0	Manual	Public	N/A	Compare with
17477	None	-	-	27	-1	Manual	Public	N/A	Compare with
17509	None	-	-	27	0	Manual	Public	N/A	Compare with
5797	None	-	-	18	-1	Manual*	Public	N/A	Compare with
562	None	-	-	9	0	Manual*	Public	N/A	Compare with
17155	None	-	-	17	0	Manual	Public	N/A	Compare with
17241	None	-	-	26	-1	Manual	Public	N/A	Compare with
1601	None	-	-	17	0	Manual*	Public	N/A	Compare with
17189	None	-	-	44	0	Manual	Public	N/A	Compare with
17221	None	-	-	22	0	Manual	Public	N/A	Compare with
17307	None	-	-	23	0	Manual	Public	N/A	Compare with
17339	None	-	-	18	0	Manual	Public	N/A	Compare with
17460	None	-	-	28	0	Manual	Public	N/A	Compare with
17492	None	-	-	22	0	Manual	Public	N/A	Compare with
4582	None	-	-	161	-8	Manual*	Public	N/A	Compare with
175	None	-	-	19	0	Manual*	Public	N/A	Compare with
7283	None	-	-	87	1	Manual*	Public	N/A	Compare with
17224	None	-	-	22	0	Manual	Public	N/A	Compare with
578	None	-	-	10	0	Manual*	Public	N/A	Compare with
17256	None	-	-	27	0	Manual	Public	N/A	Compare with
17409	None	-	-	18	0	Manual	Public	N/A	Compare with
17441	None	-	-	28	1	Manual	Public	N/A	Compare with
1680	None	-	-	30	0	Manual*	Public	N/A	Compare with
3487	None	-	-	12	0	Manual*	Public	N/A	Compare with
17358	None	-	-	30	0	Manual	Public	N/A	Compare with
17390	None	-	-	18	0	Manual	Public	N/A	Compare with
1558	None	-	-	137	0	Manual*	Public	N/A	Compare with
17543	None	-	-	29	0	Manual	Public	N/A	Compare with
17424	None	-	-	21	0	Manual	Public	N/A	Compare with
17456	None	-	-	28	0	Manual	Public	N/A	Compare with
2671	None	-	-	47	-3	Manual	Public	N/A	Compare with
4578	None	-	-	161	-8	Manual*	Public	N/A	Compare with
17373	None	-	-	30	-1	Manual	Public	N/A	Compare with
17526	None	-	-	18	0	Manual	Public	N/A	Compare with
1578	None	-	-	144	0	Manual*	Public	N/A	Compare with
18660	None	-	-	49	-3	Manual*	Public	N/A	Compare with
17172	None	-	-	28	0	Manual	Public	N/A	Compare with
17204	None	-	-	33	1	Manual	Public	N/A	Compare with
17290	None	-	-	28	0	Manual	Public	N/A	Compare with
17322	None	-	-	18	0	Manual	Public	N/A	Compare with
17475	None	-	-	23	0	Manual	Public	N/A	Compare with
17507	None	-	-	29	0	Manual	Public	N/A	Compare with
5795	None	-	-	18	-1	Manual*	Public	N/A	Compare with
215	None	-	-	19	0	Manual*	Public	N/A	Compare with
17153	None	-	-	17	0	Manual	Public	N/A	Compare with
17239	None	-	-	16	-1	Manual	Public	N/A	Compare with
17271	None	-	-	18	0	Manual	Public	N/A	Compare with
17187	None	-	-	15	0	Manual	Public	N/A	Compare with
17219	None	-	-	31	1	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
173	None	-	-	20	0	Manual*	Public	N/A	Compare with
7281	None	-	-	62	1	Manual*	Public	N/A	Compare with
576	None	-	-	26	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
1678	None	-	-	35	0	Manual*	Public	N/A	Compare with
3485	None	-	-	6	0	Manual*	Public	N/A	Compare with
17356	None	-	-	23	0	Manual	Public	N/A	Compare with
17388	None	-	-	20	-2	Manual	Public	N/A	Compare with
1556	None	-	-	143	0	Manual*	Public	N/A	Compare with
17541	None	-	-	29	0	Manual	Public	N/A	Compare with
1596	None	-	-	3	0	Manual*	Public	N/A	Compare with
17454	None	-	-	28	0	Manual	Public	N/A	Compare with
2276	None	-	-	363	-2	Manual*	Public	N/A	Compare with
4182	None	-	-	5	0	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
1576	None	-	-	129	0	Manual*	Public	N/A	Compare with
18622	None	-	-	49	-3	Manual*	Public	N/A	Compare with
17170	None	-	-	28	0	Manual	Public	N/A	Compare with
17202	None	-	-	33	1	Manual	Public	N/A	Compare with
17288	None	-	-	17	0	Manual	Public	N/A	Compare with
17320	None	-	-	24	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
5471	None	-	-	130	-10	Manual*	Public	N/A	Compare with
213	None	-	-	27	0	Manual*	Public	N/A	Compare with
17151	None	-	-	16	-1	Manual	Public	N/A	Compare with
17237	None	-	-	16	-1	Manual	Public	N/A	Compare with
1511	None	-	-	131	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
17303	None	-	-	25	0	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