MD Topology | NMR | X-Ray

Visualize with JSmol

Processing Information

QM Processing Stage

Click table to toggle details.

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 Typeheteromolecule
Residue Name (RNME)PFS
FormulaNone
IUPAC InChI Key
None
IUPAC InChI
None
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NULL
Number of atoms89
Net Charge0
Forcefieldmultiple
Molecule ID6252
Visibility Public
Molecule Tags

Molecular Dynamics (MD) Files

Topology Information

Force Field Version53A6 (IFP53A6.dat / 53A6.ifp)
Upload Date2012-10-12 14:28:27
Literature Reference

Topology History

Other conformers for this molecule (201-300 of 632)

Compare All Topologies (633)RMSD Matrix (633)

Molid  Formula  Iupac  Atoms  Charge > Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
1590 None - 147 0 Manual* N/A Compare with
1589 None - 131 0 Manual* N/A Compare with
1588 None - 125 0 Manual* N/A Compare with
1587 None - 155 0 Manual* N/A Compare with
1586 None - 149 0 Manual* N/A Compare with
1584 None - 137 0 Manual* N/A Compare with
1583 None - 125 0 Manual* N/A Compare with
1582 None - 119 0 Manual* N/A Compare with
1581 None - 149 0 Manual* N/A Compare with
1594 None - 10 0 Manual* N/A Compare with
1595 None - 5 0 Manual* N/A Compare with
1642 None - 18 0 Manual* N/A Compare with
1611 None - 18 0 Manual* N/A Compare with
583 None - 15 0 Manual* N/A Compare with
1606 None - 20 0 Manual* N/A Compare with
1605 None - 23 0 Manual* N/A Compare with
1604 None - 16 0 Manual* N/A Compare with
1603 None - 17 0 Manual* N/A Compare with
1602 None - 20 0 Manual* N/A Compare with
1601 None - 17 0 Manual* N/A Compare with
1598 None - 6 0 Manual* N/A Compare with
1596 None - 3 0 Manual* N/A Compare with
1579 None - 143 0 Manual* N/A Compare with
1578 None - 144 0 Manual* N/A Compare with
1502 None - 106 0 Manual* N/A Compare with
1503 None - 118 0 Manual* N/A Compare with
1505 None - 130 0 Manual* N/A Compare with
1506 None - 134 0 Manual* N/A Compare with
1538 None - 161 0 Manual* N/A Compare with
1532 None - 149 0 Manual* N/A Compare with
1526 None - 143 0 Manual* N/A Compare with
1525 None - 147 0 Manual* N/A Compare with
1524 None - 137 0 Manual* N/A Compare with
1511 None - 131 0 Manual* N/A Compare with
1510 None - 161 0 Manual* N/A Compare with
619 None - 16 0 Manual* N/A Compare with
584 None - 15 0 Manual* N/A Compare with
1577 None - 138 0 Manual* N/A Compare with
1576 None - 129 0 Manual* N/A Compare with
1574 None - 123 0 Manual* N/A Compare with
1572 None - 153 0 Manual* N/A Compare with
1570 None - 125 0 Manual* N/A Compare with
1567 None - 119 0 Manual* N/A Compare with
1566 None - 129 0 Manual* N/A Compare with
1565 None - 113 0 Manual* N/A Compare with
1564 None - 143 0 Manual* N/A Compare with
1563 None - 137 0 Manual* N/A Compare with
30988 None - 1456 0 Template N/A Compare with
1507 None - 138 0 Manual* N/A Compare with
5798 None - 19 0 Manual* N/A Compare with
215 None - 19 0 Manual* N/A Compare with
1571 None - 147 0 Manual* N/A Compare with
562 None - 9 0 Manual* N/A Compare with
564 None - 6 0 Manual* N/A Compare with
4213 None - 61 0 Manual N/A Compare with
4182 None - 5 0 Manual* N/A Compare with
4013 None - 176 0 Manual* N/A Compare with
3924 None - 176 0 Manual N/A Compare with
3923 None - 4 0 Manual N/A Compare with
3587 None - 9 0 Manual* N/A Compare with
3505 None - 18 0 Manual* N/A Compare with
4602 None - 113 0 Manual* N/A Compare with
4603 None - 113 0 Manual* N/A Compare with
5796 None - 19 0 Manual* N/A Compare with
5639 None - 127 0 Manual N/A Compare with
208 None - 23 0 Manual* N/A Compare with
210 None - 17 0 Manual* N/A Compare with
211 None - 14 0 Manual* N/A Compare with
1608 None - 20 0 Manual* N/A Compare with
212 None - 17 0 Manual* N/A Compare with
5031 None - 78 0 Manual* N/A Compare with
213 None - 27 0 Manual* N/A Compare with
214 None - 24 0 Manual* N/A Compare with
4604 None - 217 0 Manual* N/A Compare with
3504 None - 15 0 Manual* N/A Compare with
3502 None - 19 0 Manual* N/A Compare with
581 None - 16 0 Manual* N/A Compare with
582 None - 12 0 Manual* N/A Compare with
1680 None - 30 0 Manual* N/A Compare with
1679 None - 31 0 Manual* N/A Compare with
1678 None - 35 0 Manual* N/A Compare with
1677 None - 34 0 Manual* N/A Compare with
1668 None - 27 0 Manual* N/A Compare with
1664 None - 8 0 Manual* N/A Compare with
1657 None - 5 0 Manual* N/A Compare with
1655 None - 9 0 Manual* N/A Compare with
1651 None - 10 0 Manual* N/A Compare with
580 None - 12 0 Manual* N/A Compare with
578 None - 10 0 Manual* N/A Compare with
3501 None - 21 0 Manual* N/A Compare with
3500 None - 18 0 Manual* N/A Compare with
3496 None - 15 0 Manual* N/A Compare with
3488 None - 12 0 Manual* N/A Compare with
3487 None - 12 0 Manual* N/A Compare with
3486 None - 9 0 Manual* N/A Compare with
573 None - 20 0 Manual* N/A Compare with
574 None - 17 0 Manual* N/A Compare with
575 None - 20 0 Manual* N/A Compare with
576 None - 26 0 Manual* N/A Compare with
577 None - 37 0 Manual* N/A Compare with
Previous Page Next Page

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)