| Simulation Metadata | |
|---|---|
| Force Field | parmBSC1 |
| Simulation Date | 0.00000000 1429920000 |
| Simulated Time | 1,022 |
| Time Step | 10ps |
| Parts | only RNA |
| 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 | I.F. |
| Chains | single |
| Comments | GAGA TL |
| CounterIons | Na+ |
| Format | mdcrd |
| FrameStep | 10ps |
| Frames | 102257 |
| IonicConcentration | Electroneutrality |
| IonsParameters | Dang |
| Ligands | No |
| NucType | RNA |
| PDB | 1Q9A |
| Parts | only RNA |
| RMSd_avg | 0.874 |
| RMSd_stdev | 0.200 |
| Rgyr_avg | 8.245 |
| Rgyr_stdev | 0.169 |
| SASA_avg | 1969.080 |
| SASA_stdev | 36.240 |
| SubType | A |
| Temperature | 300K |
| Topology | gaga.vac.top |
| Trajectory | gaga.alldry.trj.gz |
| Water | TIP3P |
| _id | NAFlex_GAGA_RNA |
| altPDB | 1Q9A 3DVZ 3DW4 3DW5 3DW6 3DW7 480D 483D |
| 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 1429920000 |
| description | RNA-A Single Stranded Naked ParmBSC0 TIP3P Electroneutral Sarcin-Ricin Hairpin loop Flipout-bases |
| forceField | parmBSC0 |
| ionsModel | - |
| moleculeType | Rna |
| rev_sequence | - |
| saltConcentration | - |
| sequence | CGCGAGAGCG |
| soluteAtoms | 328 |
| soluteCharge | -9 |
| soluteResidues | 10 |
| solventAtoms | - |
| solventResidues | - |
| time | 1,022 |
| totalAtoms | 328 |
| totalCharge | -9 |
| totalIons | - |
| totalResidues | 10 |
| Quality Control | |
|---|---|
| RMSd | - |
| Rgyr | - |
| SASA | - |
| RMSf | - |
