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	heteromolecule
Residue Name (RNME)	2PL
Formula	None
IUPAC InChI Key	None
IUPAC InChI	None
IUPAC Name
Common Name
Canonical SMILES (Daylight)	NULL
Number of atoms	12
Net Charge	0
Forcefield	multiple
Molecule ID	3488
Visibility	Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version	53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date	2011-08-01 11:10:20
Literature Reference	Link

Affiliated Pre-Equilibrated Systems

Author	Name	Description	Link
Horta, Fuchs, Van Gunsteren and Hunenberger ...	512 (2-propanol)	Rectangular box; 512 molecules	Link

Topology History

Other conformers for this molecule (401-500 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	Curation	Visibility	Δ Qm Optimized Energy (kJ.mol^-1)	Compare
17161	None	-	-	23	Manual	Public	N/A	Compare with
17162	None	-	-	23	Manual	Public	N/A	Compare with
17163	None	-	-	23	Manual	Public	N/A	Compare with
17164	None	-	-	23	Manual	Public	N/A	Compare with
17165	None	-	-	27	Manual	Public	N/A	Compare with
17166	None	-	-	27	Manual	Public	N/A	Compare with
17155	None	-	-	17	Manual	Public	N/A	Compare with
17154	None	-	-	17	Manual	Public	N/A	Compare with
17456	None	-	-	28	Manual	Public	N/A	Compare with
7282	None	-	-	113	Manual*	Public	N/A	Compare with
17461	None	-	-	22	Manual	Public	N/A	Compare with
17462	None	-	-	22	Manual	Public	N/A	Compare with
8099	None	-	-	3218	Manual*	Public	N/A	Compare with
17463	None	-	-	22	Manual	Public	N/A	Compare with
17464	None	-	-	22	Manual	Public	N/A	Compare with
17465	None	-	-	31	Manual	Public	N/A	Compare with
17466	None	-	-	31	Manual	Public	N/A	Compare with
17467	None	-	-	31	Manual	Public	N/A	Compare with
17153	None	-	-	17	Manual	Public	N/A	Compare with
17167	None	-	-	27	Manual	Public	N/A	Compare with
17168	None	-	-	27	Manual	Public	N/A	Compare with
17169	None	-	-	28	Manual	Public	N/A	Compare with
17195	None	-	-	28	Manual	Public	N/A	Compare with
17196	None	-	-	28	Manual	Public	N/A	Compare with
17438	None	-	-	25	Manual	Public	N/A	Compare with
17439	None	-	-	25	Manual	Public	N/A	Compare with
17440	None	-	-	25	Manual	Public	N/A	Compare with
17205	None	-	-	18	Manual	Public	N/A	Compare with
17206	None	-	-	18	Manual	Public	N/A	Compare with
17207	None	-	-	18	Manual	Public	N/A	Compare with
17208	None	-	-	18	Manual	Public	N/A	Compare with
17213	None	-	-	29	Manual	Public	N/A	Compare with
17214	None	-	-	29	Manual	Public	N/A	Compare with
17194	None	-	-	28	Manual	Public	N/A	Compare with
30988	None	-	-	1456	Template	Public	N/A	Compare with
17170	None	-	-	28	Manual	Public	N/A	Compare with
17171	None	-	-	28	Manual	Public	N/A	Compare with
17172	None	-	-	28	Manual	Public	N/A	Compare with
17173	None	-	-	25	Manual	Public	N/A	Compare with
17174	None	-	-	25	Manual	Public	N/A	Compare with
17175	None	-	-	25	Manual	Public	N/A	Compare with
17176	None	-	-	25	Manual	Public	N/A	Compare with
1538	None	-	-	161	Manual*	Public	N/A	Compare with
17181	None	-	-	23	Manual	Public	N/A	Compare with
17182	None	-	-	23	Manual	Public	N/A	Compare with
17183	None	-	-	23	Manual	Public	N/A	Compare with
17215	None	-	-	29	Manual	Public	N/A	Compare with
6870	None	-	-	24	Manual*	Public	N/A	Compare with
1646	None	-	-	3	Manual*	Public	N/A	Compare with
2747	None	-	-	20	Manual*	Public	N/A	Compare with
2749	None	-	-	14	Manual*	Public	N/A	Compare with
2752	None	-	-	19	Manual*	Public	N/A	Compare with
17432	None	-	-	15	Manual	Public	N/A	Compare with
3408	None	-	-	24	Manual*	Public	N/A	Compare with
3409	None	-	-	27	Manual*	Public	N/A	Compare with
3410	None	-	-	15	Manual*	Public	N/A	Compare with
3411	None	-	-	18	Manual*	Public	N/A	Compare with
3412	None	-	-	18	Manual*	Public	N/A	Compare with
3485	None	-	-	6	Manual*	Public	N/A	Compare with
3486	None	-	-	9	Manual*	Public	N/A	Compare with
2745	None	-	-	24	Manual*	Public	N/A	Compare with
2672	None	-	-	39	Manual	Public	N/A	Compare with
1649	None	-	-	5	Manual*	Public	N/A	Compare with
1651	None	-	-	10	Manual*	Public	N/A	Compare with
1655	None	-	-	9	Manual*	Public	N/A	Compare with
1657	None	-	-	5	Manual*	Public	N/A	Compare with
1664	None	-	-	8	Manual*	Public	N/A	Compare with
1668	None	-	-	27	Manual*	Public	N/A	Compare with
1677	None	-	-	34	Manual*	Public	N/A	Compare with
1678	None	-	-	35	Manual*	Public	N/A	Compare with
1679	None	-	-	31	Manual*	Public	N/A	Compare with
1680	None	-	-	30	Manual*	Public	N/A	Compare with
2002	None	-	-	24	Manual*	Public	N/A	Compare with
3487	None	-	-	12	Manual*	Public	N/A	Compare with
3488	None	-	-	12	Manual*	Public	N/A	Compare with
3496	None	-	-	15	Manual*	Public	N/A	Compare with
4604	None	-	-	217	Manual*	Public	N/A	Compare with
5031	None	-	-	78	Manual*	Public	N/A	Compare with
5639	None	-	-	127	Manual	Public	N/A	Compare with
5796	None	-	-	19	Manual*	Public	N/A	Compare with
5798	None	-	-	19	Manual*	Public	N/A	Compare with
17455	None	-	-	28	Manual	Public	N/A	Compare with
6252	None	-	-	89	Manual*	Public	N/A	Compare with
6451	None	-	-	27	Manual	Public	N/A	Compare with
6458	None	-	-	13	Manual	Public	N/A	Compare with
6459	None	-	-	16	Manual	Public	N/A	Compare with
6460	None	-	-	12	Manual	Public	N/A	Compare with
4603	None	-	-	113	Manual*	Public	N/A	Compare with
4602	None	-	-	113	Manual*	Public	N/A	Compare with
3500	None	-	-	18	Manual*	Public	N/A	Compare with
3501	None	-	-	21	Manual*	Public	N/A	Compare with
3502	None	-	-	19	Manual*	Public	N/A	Compare with
3504	None	-	-	15	Manual*	Public	N/A	Compare with
3505	None	-	-	18	Manual*	Public	N/A	Compare with
3587	None	-	-	9	Manual*	Public	N/A	Compare with
3923	None	-	-	4	Manual	Public	N/A	Compare with
3924	None	-	-	176	Manual	Public	N/A	Compare with
4013	None	-	-	176	Manual*	Public	N/A	Compare with
4182	None	-	-	5	Manual*	Public	N/A	Compare with
4213	None	-	-	61	Manual	Public	N/A	Compare with