Entry: NAFlex_miniABC_NaK_13
Nucleic Acid Data:
| Sequence | GCTTGTGACGGCTAGGGC |
| Rev. Sequence | GCCCTAGCCGTCACAAGC |
| Type | DNA |
| SubType | B |
| Chains | duplex |
| Pdb | - |
| Ligands | No |
| Keywords | B-DNA Duplex Naked ParmBSC1 SPC/E 0.15 mol NaCl/KCl 50%/50% |
MD Simulation >> (Click to expand/shrink)
| Simulation Metadata | |
|---|---|
| Force Field | parmBSC1 |
| Simulation Date | 2016-Mar-12 |
| Simulated Time | 1,000 ns |
| Time Step | 1 ps |
| Parts | DNA+ions |
| Temperature | 298K |
| Water | SPC/E |
| Additional Solvent | No |
| Counter Ions | K+,Na+ |
| Ionic Concentration | Electroneutrality |
| Additional Ions | No |
| Additional Molecules | No |
| Ions Parameters | Dang |
Unified Molecular Modeling (UMM) Metadata
(Click to see full UMM)
(Click to see full UMM)
| Simulation Metadata (UMM) | |
|---|---|
| AdditionalIons | No |
| AdditionalMolecules | No |
| AdditionalSolvent | No |
| Author | P.D. |
| Chains | duplex |
| Comments | miniABC project, NaK collection |
| CounterIons | K+,Na+ |
| Format | crd |
| FrameStep | 1 ps |
| Frames | 1000000 |
| IonicConcentration | Electroneutrality |
| IonsParameters | Dang |
| Ligands | No |
| NucType | DNA |
| PDB | NONE |
| Parts | DNA+ions |
| SubType | B |
| Temperature | 298K |
| Topology | miniABC_13.NaK.ions.top |
| Trajectory | miniABC_13.NaK.ions.1000ns.trj |
| Water | SPC/E |
| _id | NAFlex_miniABC_NaK_13 |
| boxAngle | 109.471219 |
| boxX | 75.102 |
| boxY | 75.102 |
| boxZ | 75.102 |
| dataset | Array |
| date | 2016-Mar-12 |
| description | B-DNA Duplex Naked ParmBSC1 SPC/E 0.15 mol NaCl/KCl 50%/50% |
| forceField | parmBSC1 |
| ionsModel | - |
| moleculeType | Dna |
| rev_sequence | GCCCTAGCCGTCACAAGC |
| saltConcentration | - |
| sequence | GCTTGTGACGGCTAGGGC |
| soluteAtoms | 1138 |
| soluteCharge | -34 |
| soluteResidues | 36 |
| solventAtoms | - |
| solventResidues | - |
| time | 1,000 |
| totalAtoms | 1138 |
| totalCharge | -34 |
| totalIons | - |
| totalResidues | 36 |
| Quality Control | |
|---|---|
| RMSd |  |
| Rgyr |  |
| SASA |  |
| RMSf |  |
