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 StateCompleted
Total Processing TimeNA (hh:mm:ss)

Molecule Information

Molecule Typelipid
Residue Name (RNME)CAPL
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms77
Net Charge0
Forcefieldmultiple
Molecule ID1738
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2010-09-14 13:08:41
Literature Reference

Topology History

Other conformers for this molecule (101-200 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17520 None - 28 0 Manual N/A Compare with
566 None - 12 0 Manual* N/A Compare with
165 None - 26 0 Manual* N/A Compare with
4013 None - 176 0 Manual* N/A Compare with
2280 None - 186 -1 Manual* N/A Compare with
17552 None - 15 -1 Manual N/A Compare with
17522 None - 21 -1 Manual N/A Compare with
568 None - 16 0 Manual* N/A Compare with
167 None - 14 -1 Manual* N/A Compare with
1540 None - 143 0 Manual* N/A Compare with
17163 None - 23 0 Manual N/A Compare with
1586 None - 149 0 Manual* N/A Compare with
6461 None - 15 0 Manual N/A Compare with
1548 None - 24 0 Manual* N/A Compare with
17165 None - 27 0 Manual N/A Compare with
1588 None - 125 0 Manual* N/A Compare with
6871 None - 108 0 Manual* N/A Compare with
1551 None - 153 0 Manual* N/A Compare with
1590 None - 147 0 Manual* N/A Compare with
7282 None - 113 0 Manual* N/A Compare with
1553 None - 155 0 Manual* N/A Compare with
4592 None - 161 -8 Manual* N/A Compare with
1593 None - 3 0 Manual* N/A Compare with
7284 None - 71 1 Manual* N/A Compare with
1555 None - 167 0 Manual* N/A Compare with
4602 None - 113 0 Manual* N/A Compare with
1595 None - 5 0 Manual* N/A Compare with
9371 None - 11 -2 Manual* N/A Compare with
1557 None - 131 0 Manual* N/A Compare with
4604 None - 217 0 Manual* N/A Compare with
1598 None - 6 0 Manual* N/A Compare with
9411 None - 17 -2 Manual* N/A Compare with
1560 None - 123 0 Manual* N/A Compare with
5011 None - 40 -4 Manual* N/A Compare with
1602 None - 20 0 Manual* N/A Compare with
17145 None - 33 1 Manual N/A Compare with
1562 None - 125 0 Manual* N/A Compare with
5089 None - 41 1 Manual* N/A Compare with
1604 None - 16 0 Manual* N/A Compare with
17147 None - 33 1 Manual N/A Compare with
1564 None - 143 0 Manual* N/A Compare with
5181 None - 56 -6 Manual* N/A Compare with
1606 None - 20 0 Manual* N/A Compare with
17149 None - 16 -1 Manual N/A Compare with
1566 None - 129 0 Manual* N/A Compare with
5471 None - 130 -10 Manual* N/A Compare with
1611 None - 18 0 Manual* N/A Compare with
17151 None - 16 -1 Manual N/A Compare with
1570 None - 125 0 Manual* N/A Compare with
5795 None - 18 -1 Manual* N/A Compare with
1646 None - 3 0 Manual* N/A Compare with
17153 None - 17 0 Manual N/A Compare with
1572 None - 153 0 Manual* N/A Compare with
5797 None - 18 -1 Manual* N/A Compare with
17155 None - 17 0 Manual N/A Compare with
1576 None - 129 0 Manual* N/A Compare with
5810 None - 156 -12 Manual* N/A Compare with
17157 None - 20 0 Manual N/A Compare with
1578 None - 144 0 Manual* N/A Compare with
5838 None - 43 -1 Manual* N/A Compare with
1526 None - 143 0 Manual* N/A Compare with
17159 None - 20 0 Manual N/A Compare with
1581 None - 149 0 Manual* N/A Compare with
6451 None - 27 0 Manual N/A Compare with
1538 None - 161 0 Manual* N/A Compare with
17161 None - 23 0 Manual N/A Compare with
1583 None - 125 0 Manual* N/A Compare with
6459 None - 16 0 Manual N/A Compare with
17223 None - 22 0 Manual N/A Compare with
17193 None - 28 0 Manual N/A Compare with
17195 None - 28 0 Manual N/A Compare with
17197 None - 26 1 Manual N/A Compare with
17167 None - 27 0 Manual N/A Compare with
17199 None - 26 1 Manual N/A Compare with
17169 None - 28 0 Manual N/A Compare with
17201 None - 33 1 Manual N/A Compare with
17171 None - 28 0 Manual N/A Compare with
17203 None - 33 1 Manual N/A Compare with
17173 None - 25 0 Manual N/A Compare with
17205 None - 18 0 Manual N/A Compare with
17175 None - 25 0 Manual N/A Compare with
17207 None - 18 0 Manual N/A Compare with
17177 None - 20 -1 Manual N/A Compare with
17209 None - 27 -2 Manual N/A Compare with
17179 None - 20 -1 Manual N/A Compare with
17211 None - 27 -2 Manual N/A Compare with
17181 None - 23 0 Manual N/A Compare with
17213 None - 29 0 Manual N/A Compare with
17183 None - 23 0 Manual N/A Compare with
17215 None - 29 0 Manual N/A Compare with
17185 None - 15 0 Manual N/A Compare with
17217 None - 31 1 Manual N/A Compare with
17187 None - 15 0 Manual N/A Compare with
17219 None - 31 1 Manual N/A Compare with
17189 None - 44 0 Manual N/A Compare with
17221 None - 22 0 Manual N/A Compare with
17191 None - 44 0 Manual N/A Compare with
17283 None - 23 0 Manual N/A Compare with
17253 None - 27 0 Manual N/A Compare with
17255 None - 27 0 Manual N/A Compare with
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ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)