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	amino acid building block
Residue Name (RNME)	P3M1
Formula	None
IUPAC InChI Key	None
IUPAC InChI	None
IUPAC Name
Common Name
Canonical SMILES (Daylight)	NULL
Number of atoms	56
Net Charge	-6
Forcefield	multiple
Molecule ID	5181
Visibility	Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version	53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date	2012-04-11 12:54:54
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	Curation	Visibility	Δ Qm Optimized Energy (kJ.mol^-1)	Compare
1502	None	-	-	106	Manual*	Public	N/A	Compare with
1503	None	-	-	118	Manual*	Public	N/A	Compare with
17183	None	-	-	23	Manual	Public	N/A	Compare with
17182	None	-	-	23	Manual	Public	N/A	Compare with
17181	None	-	-	23	Manual	Public	N/A	Compare with
1505	None	-	-	130	Manual*	Public	N/A	Compare with
1506	None	-	-	134	Manual*	Public	N/A	Compare with
584	None	-	-	15	Manual*	Public	N/A	Compare with
583	None	-	-	15	Manual*	Public	N/A	Compare with
574	None	-	-	17	Manual*	Public	N/A	Compare with
575	None	-	-	20	Manual*	Public	N/A	Compare with
576	None	-	-	26	Manual*	Public	N/A	Compare with
577	None	-	-	37	Manual*	Public	N/A	Compare with
578	None	-	-	10	Manual*	Public	N/A	Compare with
580	None	-	-	12	Manual*	Public	N/A	Compare with
581	None	-	-	16	Manual*	Public	N/A	Compare with
582	None	-	-	12	Manual*	Public	N/A	Compare with
17155	None	-	-	17	Manual	Public	N/A	Compare with
3505	None	-	-	18	Manual*	Public	N/A	Compare with
1586	None	-	-	149	Manual*	Public	N/A	Compare with
1587	None	-	-	155	Manual*	Public	N/A	Compare with
1588	None	-	-	125	Manual*	Public	N/A	Compare with
1589	None	-	-	131	Manual*	Public	N/A	Compare with
1590	None	-	-	147	Manual*	Public	N/A	Compare with
1591	None	-	-	137	Manual*	Public	N/A	Compare with
1593	None	-	-	3	Manual*	Public	N/A	Compare with
1594	None	-	-	10	Manual*	Public	N/A	Compare with
1584	None	-	-	137	Manual*	Public	N/A	Compare with
30988	None	-	-	1456	Template	Public	N/A	Compare with
3504	None	-	-	15	Manual*	Public	N/A	Compare with
3502	None	-	-	19	Manual*	Public	N/A	Compare with
3501	None	-	-	21	Manual*	Public	N/A	Compare with
3500	None	-	-	18	Manual*	Public	N/A	Compare with
3496	None	-	-	15	Manual*	Public	N/A	Compare with
3488	None	-	-	12	Manual*	Public	N/A	Compare with
3487	None	-	-	12	Manual*	Public	N/A	Compare with
3486	None	-	-	9	Manual*	Public	N/A	Compare with
1595	None	-	-	5	Manual*	Public	N/A	Compare with
1596	None	-	-	3	Manual*	Public	N/A	Compare with
1598	None	-	-	6	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
1680	None	-	-	30	Manual*	Public	N/A	Compare with
1649	None	-	-	5	Manual*	Public	N/A	Compare with
1646	None	-	-	3	Manual*	Public	N/A	Compare with
1601	None	-	-	17	Manual*	Public	N/A	Compare with
1602	None	-	-	20	Manual*	Public	N/A	Compare with
1603	None	-	-	17	Manual*	Public	N/A	Compare with
1604	None	-	-	16	Manual*	Public	N/A	Compare with
1605	None	-	-	23	Manual*	Public	N/A	Compare with
1606	None	-	-	20	Manual*	Public	N/A	Compare with
1611	None	-	-	18	Manual*	Public	N/A	Compare with
1642	None	-	-	18	Manual*	Public	N/A	Compare with
1679	None	-	-	31	Manual*	Public	N/A	Compare with
3587	None	-	-	9	Manual*	Public	N/A	Compare with
17253	None	-	-	27	Manual	Public	N/A	Compare with
6252	None	-	-	89	Manual*	Public	N/A	Compare with
1562	None	-	-	125	Manual*	Public	N/A	Compare with
5798	None	-	-	19	Manual*	Public	N/A	Compare with
1563	None	-	-	137	Manual*	Public	N/A	Compare with
5796	None	-	-	19	Manual*	Public	N/A	Compare with
1564	None	-	-	143	Manual*	Public	N/A	Compare with
1565	None	-	-	113	Manual*	Public	N/A	Compare with
1566	None	-	-	129	Manual*	Public	N/A	Compare with
6451	None	-	-	27	Manual	Public	N/A	Compare with
6458	None	-	-	13	Manual	Public	N/A	Compare with
5639	None	-	-	127	Manual	Public	N/A	Compare with
8099	None	-	-	3218	Manual*	Public	N/A	Compare with
7282	None	-	-	113	Manual*	Public	N/A	Compare with
6871	None	-	-	108	Manual*	Public	N/A	Compare with
6870	None	-	-	24	Manual*	Public	N/A	Compare with
6461	None	-	-	15	Manual	Public	N/A	Compare with
6460	None	-	-	12	Manual	Public	N/A	Compare with
6459	None	-	-	16	Manual	Public	N/A	Compare with
1567	None	-	-	119	Manual*	Public	N/A	Compare with
1608	None	-	-	20	Manual*	Public	N/A	Compare with
1570	None	-	-	125	Manual*	Public	N/A	Compare with
1579	None	-	-	143	Manual*	Public	N/A	Compare with
1581	None	-	-	149	Manual*	Public	N/A	Compare with
1582	None	-	-	119	Manual*	Public	N/A	Compare with
4213	None	-	-	61	Manual	Public	N/A	Compare with
4182	None	-	-	5	Manual*	Public	N/A	Compare with
4013	None	-	-	176	Manual*	Public	N/A	Compare with
1583	None	-	-	125	Manual*	Public	N/A	Compare with
3924	None	-	-	176	Manual	Public	N/A	Compare with
1578	None	-	-	144	Manual*	Public	N/A	Compare with
1577	None	-	-	138	Manual*	Public	N/A	Compare with
5031	None	-	-	78	Manual*	Public	N/A	Compare with
1571	None	-	-	147	Manual*	Public	N/A	Compare with
1572	None	-	-	153	Manual*	Public	N/A	Compare with
4604	None	-	-	217	Manual*	Public	N/A	Compare with
4603	None	-	-	113	Manual*	Public	N/A	Compare with
4602	None	-	-	113	Manual*	Public	N/A	Compare with
1574	None	-	-	123	Manual*	Public	N/A	Compare with
1576	None	-	-	129	Manual*	Public	N/A	Compare with