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) 1000 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)ERG
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms73
Net Charge0
Forcefieldmultiple
Molecule ID1732
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

GROMOS96 Files

Topology Files Structure Files
GROMOS96 United-Atom MTB
GROMOS96 United-Atom Topology
United-Atom PDB (optimised geometry)

Additional Structure Files

Files
United-Atom G96 (optimised geometry)

Consistency Check of Topology

Files
Check Top Result for GROMOS96 United-Atom Topology

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2010-09-14 10:39:03
Literature Reference

Topology History

Other conformers for this molecule (1-100 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac > Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
17384 None - 23 0 Manual N/A Compare with
17537 None - 19 -2 Manual N/A Compare with
213 None - 27 0 Manual* N/A Compare with
1511 None - 131 0 Manual* N/A Compare with
4593 None - 161 -8 Manual* N/A Compare with
17301 None - 25 0 Manual N/A Compare with
8099 None - 3218 0 Manual* N/A Compare with
17333 None - 30 1 Manual N/A Compare with
17486 None - 21 0 Manual N/A Compare with
17518 None - 28 0 Manual N/A Compare with
1731 None - 74 0 Manual* N/A Compare with
17250 None - 23 -2 Manual N/A Compare with
3496 None - 15 0 Manual* N/A Compare with
17282 None - 23 0 Manual N/A Compare with
17403 None - 16 -1 Manual N/A Compare with
17435 None - 21 -1 Manual N/A Compare with
17167 None - 27 0 Manual N/A Compare with
1560 None - 123 0 Manual* N/A Compare with
17199 None - 26 1 Manual N/A Compare with
1602 None - 20 0 Manual* N/A Compare with
17352 None - 15 0 Manual N/A Compare with
17233 None - 26 0 Manual N/A Compare with
2694 None - 77 -3 Manual N/A Compare with
17265 None - 19 0 Manual N/A Compare with
4580 None - 161 -8 Manual* N/A Compare with
17418 None - 21 0 Manual N/A Compare with
17450 None - 23 0 Manual N/A Compare with
1525 None - 147 0 Manual* N/A Compare with
17182 None - 23 0 Manual N/A Compare with
1579 None - 143 0 Manual* N/A Compare with
17214 None - 29 0 Manual N/A Compare with
17367 None - 29 0 Manual N/A Compare with
17399 None - 21 0 Manual N/A Compare with
17520 None - 28 0 Manual N/A Compare with
17552 None - 15 -1 Manual N/A Compare with
171 None - 14 0 Manual* N/A Compare with
574 None - 17 0 Manual* N/A Compare with
17284 None - 23 0 Manual N/A Compare with
5797 None - 18 -1 Manual* N/A Compare with
17316 None - 32 0 Manual N/A Compare with
17155 None - 17 0 Manual N/A Compare with
17469 None - 24 0 Manual N/A Compare with
17501 None - 32 0 Manual N/A Compare with
17535 None - 24 0 Manual N/A Compare with
211 None - 14 0 Manual* N/A Compare with
1507 None - 138 0 Manual* N/A Compare with
17299 None - 18 0 Manual N/A Compare with
7283 None - 87 1 Manual* N/A Compare with
17331 None - 17 -2 Manual N/A Compare with
17484 None - 15 0 Manual N/A Compare with
17516 None - 26 0 Manual N/A Compare with
1679 None - 31 0 Manual* N/A Compare with
17248 None - 27 -2 Manual N/A Compare with
3487 None - 12 0 Manual* N/A Compare with
17280 None - 24 1 Manual N/A Compare with
17433 None - 21 -1 Manual N/A Compare with
1557 None - 131 0 Manual* N/A Compare with
17197 None - 26 1 Manual N/A Compare with
1598 None - 6 0 Manual* N/A Compare with
17350 None - 15 0 Manual N/A Compare with
17382 None - 23 0 Manual N/A Compare with
17263 None - 17 0 Manual N/A Compare with
4578 None - 161 -8 Manual* N/A Compare with
17416 None - 24 1 Manual N/A Compare with
17448 None - 28 0 Manual N/A Compare with
17180 None - 20 -1 Manual N/A Compare with
1577 None - 138 0 Manual* N/A Compare with
17212 None - 27 -2 Manual N/A Compare with
17365 None - 29 0 Manual N/A Compare with
17397 None - 21 0 Manual N/A Compare with
17550 None - 15 -1 Manual N/A Compare with
169 None - 13 0 Manual* N/A Compare with
572 None - 17 0 Manual* N/A Compare with
5795 None - 18 -1 Manual* N/A Compare with
17314 None - 32 0 Manual N/A Compare with
17153 None - 17 0 Manual N/A Compare with
17467 None - 31 0 Manual N/A Compare with
17499 None - 25 0 Manual N/A Compare with
17231 None - 27 0 Manual N/A Compare with
2671 None - 47 -3 Manual N/A Compare with
208 None - 23 0 Manual* N/A Compare with
1505 None - 130 0 Manual* N/A Compare with
17297 None - 18 0 Manual N/A Compare with
7281 None - 62 1 Manual* N/A Compare with
17329 None - 17 -2 Manual N/A Compare with
17482 None - 15 0 Manual N/A Compare with
17514 None - 26 0 Manual N/A Compare with
1677 None - 34 0 Manual* N/A Compare with
17246 None - 27 -2 Manual N/A Compare with
3485 None - 6 0 Manual* N/A Compare with
17278 None - 24 1 Manual N/A Compare with
17431 None - 15 0 Manual N/A Compare with
1555 None - 167 0 Manual* N/A Compare with
17195 None - 28 0 Manual N/A Compare with
1595 None - 5 0 Manual* N/A Compare with
17348 None - 20 -2 Manual N/A Compare with
17380 None - 28 -1 Manual N/A Compare with
17533 None - 24 0 Manual N/A Compare with
17446 None - 28 0 Manual N/A Compare with
17178 None - 20 -1 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)