Entry: NAFlex_2m18
MD Simulation >> (Click to expand/shrink)
| Simulation Metadata | |
|---|---|
| Force Field | parmBSC1 |
| Simulation Date | 1393804800000 |
| Simulated Time | 1,036 |
| Time Step | 100ps |
| 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 |
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 | I.F. |
| Chains | quadruplex |
| Comments | TERRA |
| CounterIons | Na+ |
| Format | ncdf |
| FrameStep | 100ps |
| Frames | 10369 |
| IonicConcentration | Electroneutrality |
| IonsParameters | Dang |
| Ligands | No |
| NucType | RNA |
| PDB | 2M18 |
| Parts | only RNA |
| RMSd_avg | 2.977 |
| RMSd_stdev | 0.335 |
| Rgyr_avg | 0.000 |
| Rgyr_stdev | 0.000 |
| SASA_avg | 0.000 |
| SASA_stdev | 0.000 |
| SubType | A |
| Temperature | 300K |
| Topology | 2m18.vac.top |
| Trajectory | 2m18.dry.nc |
| Water | TIP3P |
| _id | NAFlex_2m18 |
| 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 | 1393804800000 |
| description | RNA-A Quadruplex Naked ParmBSC0 TIP3P Electroneutral G-Quadruplex Tetraplex |
| forceField | parmBSC0 |
| ionsModel | - |
| moleculeType | Rna |
| rev-sequence | - |
| rev_sequence | GGGUUAGGGU |
| saltConcentration | - |
| sequence | GGGUUAGGGU | GGGUUAGGGU | GGGUUAGGGU | GGGUUAGGGU |
| sequenceMulti | Array |
| soluteAtoms | 1304 |
| soluteCharge | -36 |
| soluteResidues | 40 |
| solventAtoms | - |
| solventResidues | - |
| time | 1,036 |
| totalAtoms | 1304 |
| totalCharge | -36 |
| totalIons | - |
| totalResidues | 40 |
| Quality Control | |
|---|---|
| RMSd | 2.977 (0.335) Å  |
| Rgyr |  |
| SASA |  |
| RMSf |  |
