| Sequence | CGCGATTGCCTAACGGACAGGCATAGACGTCTATGCCTGTCCGTTAGGCAATCGCG |
| Rev. Sequence | CGCGATTGCCTAACGGACAGGCATAGACGTCTATGCCTGTCCGTTAGGCAATCGCG |
| Type | DNA |
| SubType | B |
| Chains | duplex |
| Pdb | - |
| Ligands | No |
| Keywords | DNA-B Duplex Naked ParmBSC1 TIP3P Electroneutral |
| Simulation Metadata | |
|---|---|
| Force Field | parmBSC1 |
| Simulation Date | 0.00000000 1429574400 |
| Simulated Time | 500 |
| Time Step | 1ps |
| Parts | DNA |
| Temperature | 300K |
| Water | TIP3P |
| Additional Solvent | No |
| Counter Ions | Na+ |
| Ionic Concentration | Electroneutrality |
| Additional Ions | No |
| Additional Molecules | No |
| Ions Parameters | Dang |
| Simulation Metadata (UMM) | |
|---|---|
| AdditionalIons | No |
| AdditionalMolecules | No |
| AdditionalSolvent | No |
| Author | A.N. |
| Chains | duplex |
| Comments | 56mer seq1 |
| CounterIons | Na+ |
| Format | mdcrd |
| FrameStep | 1ps |
| Frames | 500000 |
| IonicConcentration | Electroneutrality |
| IonsParameters | Dang |
| Ligands | No |
| NucType | DNA |
| PDB | NONE |
| Parts | DNA |
| RMSd_avg | 7.445 |
| RMSd_stdev | 2.861 |
| Rgyr_avg | 52.537 |
| Rgyr_stdev | 1.168 |
| SASA_avg | 19411.833 |
| SASA_stdev | 282.694 |
| SubType | B |
| Temperature | 300K |
| Topology | 56mer.amb.top |
| Trajectory | 56mer.500ns.tip3p.trj |
| Water | TIP3P |
| _id | NAFlex_56merTIP3P |
| authors | Ivan Ivani, Pablo D. Dans, Agnès Noy, Alberto Pérez, Ignacio Faustino, Adam Hospital, Jürgen Walther, Pau Andrio, Ramon Goñi, Alexandra Balaceanu, Guillem Portella, Federica Battistini, Josep Lluís Gelpí, Carlos González, Michele Vendruscolo, Charles A. Laughton, Sarah A. Harris, David A. Case and Modesto Orozco |
| dataset | Array |
| date | 0.00000000 1429574400 |
| description | DNA-B Duplex Naked ParmBSC1 TIP3P Electroneutral |
| forceField | parmBSC1 |
| ionsModel | - |
| moleculeType | Dna |
| rev_sequence | CGCGATTGCCTAACGGACAGGCATAGACGTCTATGCCTGTCCGTTAGGCAATCGCG |
| saltConcentration | - |
| sequence | CGCGATTGCCTAACGGACAGGCATAGACGTCTATGCCTGTCCGTTAGGCAATCGCG |
| soluteAtoms | 3550 |
| soluteCharge | -110 |
| soluteResidues | 112 |
| solventAtoms | - |
| solventResidues | - |
| time | 500 |
| totalAtoms | 3550 |
| totalCharge | -110 |
| totalIons | - |
| totalResidues | 112 |
| Quality Control | |
|---|---|
| RMSd | - |
| Rgyr | - |
| SASA | - |
| RMSf | - |