| Simulation Metadata (UMM) |
| AdditionalIons | No |
| AdditionalMolecules | No |
| AdditionalSolvent | No |
| Author | D.F. |
| Chains | duplex |
| Comments | CGeNArate: A Sequence-Dependent Coarse-Grained Model of DNA for Accurate Atomistic MD Simulations of kb-long Duplexes, DOI: 10.1093/nar/gkae444 |
| CounterIons | No |
| Format | mdcrd |
| FrameStep | 20 ps |
| Frames | 50000 |
| IonicConcentration | No |
| IonsParameters | No |
| Ligands | No |
| NucType | DNA |
| PDB | NONE |
| Parts | DNA |
| RMSd_avg | 6.709 |
| RMSd_stdev | 2.305 |
| Rgyr_avg | 53.791 |
| Rgyr_stdev | 1.083 |
| SASA_avg | 9899.217 |
| SASA_stdev | 48.174 |
| SubType | B |
| Temperature | 298K |
| Topology | 56merLStripped.pdb |
| Trajectory | 56merLaligned.pdb |
| Water | No |
| _id | NAFlex_56merL_CG |
| dataset | Array |
| date | 0.00000000 1720137600 |
| description | DNA-B Duplex Naked |
| forceField | CGeNArate |
| ionsModel | - |
| moleculeType | Dna |
| rev_sequence | GCGCGGCATGGGGCATTTTTTTGAGCGCGCGCCTATTTTTTCGGCTACTGCCGGCG |
| saltConcentration | - |
| sequence | CGCCGGCAGTAGCCGAAAAAATAGGCGCGCGCTCAAAAAAATGCCCCATGCCGCGC |
| soluteAtoms | 112 |
| soluteCharge | - |
| soluteResidues | 112 |
| solventAtoms | - |
| solventResidues | - |
| time | 1,000 |
| totalAtoms | 112 |
| totalCharge | - |
| totalIons | - |
| totalResidues | 112 |
