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)	BAN
Formula	None
IUPAC InChI Key	None
IUPAC InChI	None
IUPAC Name
Common Name
Canonical SMILES (Daylight)	NULL
Number of atoms	16
Net Charge	0
Forcefield	multiple
Molecule ID	619
Tautomer Group ID	None
Visibility	Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version	53A5 (IFP53A5.dat)
Upload Date	2009-09-28 17:00:02
Literature Reference	Link

Affiliated Pre-Equilibrated Systems

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

Topology History

Other conformers for this molecule (1-100 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
163	None	-	-	13	0	Manual*	Public	N/A	Compare with
164	None	-	-	27	1	Manual*	Public	N/A	Compare with
165	None	-	-	26	0	Manual*	Public	N/A	Compare with
166	None	-	-	17	0	Manual*	Public	N/A	Compare with
167	None	-	-	14	-1	Manual*	Public	N/A	Compare with
168	None	-	-	15	0	Manual*	Public	N/A	Compare with
169	None	-	-	13	0	Manual*	Public	N/A	Compare with
170	None	-	-	14	0	Manual*	Public	N/A	Compare with
171	None	-	-	14	0	Manual*	Public	N/A	Compare with
172	None	-	-	14	0	Manual*	Public	N/A	Compare with
173	None	-	-	20	0	Manual*	Public	N/A	Compare with
174	None	-	-	19	-1	Manual*	Public	N/A	Compare with
175	None	-	-	19	0	Manual*	Public	N/A	Compare with
176	None	-	-	20	0	Manual*	Public	N/A	Compare with
177	None	-	-	20	0	Manual*	Public	N/A	Compare with
178	None	-	-	21	1	Manual*	Public	N/A	Compare with
203	None	-	-	22	0	Manual*	Public	N/A	Compare with
204	None	-	-	22	0	Manual*	Public	N/A	Compare with
205	None	-	-	24	0	Manual*	Public	N/A	Compare with
206	None	-	-	25	1	Manual*	Public	N/A	Compare with
207	None	-	-	20	0	Manual*	Public	N/A	Compare with
208	None	-	-	23	0	Manual*	Public	N/A	Compare with
210	None	-	-	17	0	Manual*	Public	N/A	Compare with
211	None	-	-	14	0	Manual*	Public	N/A	Compare with
212	None	-	-	17	0	Manual*	Public	N/A	Compare with
213	None	-	-	27	0	Manual*	Public	N/A	Compare with
214	None	-	-	24	0	Manual*	Public	N/A	Compare with
215	None	-	-	19	0	Manual*	Public	N/A	Compare with
216	None	-	-	13	0	Manual*	Public	N/A	Compare with
562	None	-	-	9	0	Manual*	Public	N/A	Compare with
564	None	-	-	6	0	Manual*	Public	N/A	Compare with
565	None	-	-	9	0	Manual*	Public	N/A	Compare with
566	None	-	-	12	0	Manual*	Public	N/A	Compare with
567	None	-	-	10	0	Manual*	Public	N/A	Compare with
568	None	-	-	16	0	Manual*	Public	N/A	Compare with
569	None	-	-	8	0	Manual*	Public	N/A	Compare with
570	None	-	-	11	0	Manual*	Public	N/A	Compare with
571	None	-	-	14	0	Manual*	Public	N/A	Compare with
572	None	-	-	17	0	Manual*	Public	N/A	Compare with
573	None	-	-	20	0	Manual*	Public	N/A	Compare with
574	None	-	-	17	0	Manual*	Public	N/A	Compare with
575	None	-	-	20	0	Manual*	Public	N/A	Compare with
576	None	-	-	26	0	Manual*	Public	N/A	Compare with
577	None	-	-	37	0	Manual*	Public	N/A	Compare with
578	None	-	-	10	0	Manual*	Public	N/A	Compare with
580	None	-	-	12	0	Manual*	Public	N/A	Compare with
581	None	-	-	16	0	Manual*	Public	N/A	Compare with
582	None	-	-	12	0	Manual*	Public	N/A	Compare with
583	None	-	-	15	0	Manual*	Public	N/A	Compare with
584	None	-	-	15	0	Manual*	Public	N/A	Compare with
619	None	-	-	16	0	Manual*	Public	N/A	Compare with
1502	None	-	-	106	0	Manual*	Public	N/A	Compare with
1503	None	-	-	118	0	Manual*	Public	N/A	Compare with
1505	None	-	-	130	0	Manual*	Public	N/A	Compare with
1506	None	-	-	134	0	Manual*	Public	N/A	Compare with
1507	None	-	-	138	0	Manual*	Public	N/A	Compare with
1510	None	-	-	161	0	Manual*	Public	N/A	Compare with
1511	None	-	-	131	0	Manual*	Public	N/A	Compare with
1524	None	-	-	137	0	Manual*	Public	N/A	Compare with
1525	None	-	-	147	0	Manual*	Public	N/A	Compare with
1526	None	-	-	143	0	Manual*	Public	N/A	Compare with
1532	None	-	-	149	0	Manual*	Public	N/A	Compare with
1538	None	-	-	161	0	Manual*	Public	N/A	Compare with
1539	None	-	-	137	0	Manual*	Public	N/A	Compare with
1540	None	-	-	143	0	Manual*	Public	N/A	Compare with
1547	None	-	-	24	0	Manual*	Public	N/A	Compare with
1548	None	-	-	24	0	Manual*	Public	N/A	Compare with
1550	None	-	-	24	0	Manual*	Public	N/A	Compare with
1551	None	-	-	153	0	Manual*	Public	N/A	Compare with
1552	None	-	-	149	0	Manual*	Public	N/A	Compare with
1553	None	-	-	155	0	Manual*	Public	N/A	Compare with
1554	None	-	-	155	0	Manual*	Public	N/A	Compare with
1555	None	-	-	167	0	Manual*	Public	N/A	Compare with
1556	None	-	-	143	0	Manual*	Public	N/A	Compare with
1557	None	-	-	131	0	Manual*	Public	N/A	Compare with
1558	None	-	-	137	0	Manual*	Public	N/A	Compare with
1560	None	-	-	123	0	Manual*	Public	N/A	Compare with
1561	None	-	-	119	0	Manual*	Public	N/A	Compare with
1562	None	-	-	125	0	Manual*	Public	N/A	Compare with
1563	None	-	-	137	0	Manual*	Public	N/A	Compare with
1564	None	-	-	143	0	Manual*	Public	N/A	Compare with
1565	None	-	-	113	0	Manual*	Public	N/A	Compare with
1566	None	-	-	129	0	Manual*	Public	N/A	Compare with
1567	None	-	-	119	0	Manual*	Public	N/A	Compare with
1570	None	-	-	125	0	Manual*	Public	N/A	Compare with
1571	None	-	-	147	0	Manual*	Public	N/A	Compare with
1572	None	-	-	153	0	Manual*	Public	N/A	Compare with
1574	None	-	-	123	0	Manual*	Public	N/A	Compare with
1576	None	-	-	129	0	Manual*	Public	N/A	Compare with
1577	None	-	-	138	0	Manual*	Public	N/A	Compare with
1578	None	-	-	144	0	Manual*	Public	N/A	Compare with
1579	None	-	-	143	0	Manual*	Public	N/A	Compare with
1581	None	-	-	149	0	Manual*	Public	N/A	Compare with
1582	None	-	-	119	0	Manual*	Public	N/A	Compare with
1583	None	-	-	125	0	Manual*	Public	N/A	Compare with
1584	None	-	-	137	0	Manual*	Public	N/A	Compare with
1586	None	-	-	149	0	Manual*	Public	N/A	Compare with
1587	None	-	-	155	0	Manual*	Public	N/A	Compare with
1588	None	-	-	125	0	Manual*	Public	N/A	Compare with
1589	None	-	-	131	0	Manual*	Public	N/A	Compare with