Entry: NAFlex_TF_2ko0_10_wholeB


Nucleic Acid Data:


SequenceGCTTGTGTGXGCAGCG
Rev. SequenceCGCTGCCCACACAAGCX
TypeProt+DNA
SubTypeB
Chainsduplex
Pdb-
LigandsNo
Keywords-B Duplex Naked TIP3P Electroneutral


Simulation Metadata
Force FieldparmBSC1
Simulation Date2022-Jun-23
Simulated Time200 ns
Time Step2 ps
PartsProt+DNA
Temperature300K
WaterTIP3P
Additional SolventNo
Counter IonsK+Cl-
Ionic ConcentrationElectroneutrality
Additional Ions150 mM
Additional MoleculesNo
Ions ParametersDang
Unified Molecular Modeling (UMM) Metadata
(Click to see full UMM)
Simulation Metadata (UMM)
AdditionalIons150 mM
AdditionalMoleculesNo
AdditionalSolventNo
AuthorM.W.
Chainsduplex
CommentsMilosz MSCA
CounterIonsK+Cl-
Formatxtc
FrameStep2 ps
Frames250
IonicConcentrationElectroneutrality
IonsParametersDang
LigandsNo
NucTypeProt+DNA
PDB-
PartsProt+DNA
RMSd_avg4.727
RMSd_stdev0.495
Rgyr_avg16.879
Rgyr_stdev0.427
SASA_avg10423.120
SASA_stdev318.985
SubTypeB
Temperature300K
Topologywhole.pdb
Trajectorywhole.xtc
WaterTIP3P
_idNAFlex_TF_2ko0_10_wholeB
datasetArray
date2022-Jun-23
description-B Duplex Naked TIP3P Electroneutral
forceFieldparmBSC1
ionsModel-
moleculeTypeProt
rev_sequenceCGCTGCCCACACAAGCX
saltConcentration-
sequenceGCTTGTGTGXGCAGCG
soluteAtoms2359
soluteCharge-
soluteResidues115
solventAtoms-
solventResidues-
time200
totalAtoms2359
totalCharge-
totalIons-
totalResidues115
Quality Control
RMSd4.727 (0.495) Å    
Rgyr16.879 (0.427) Å    
SASA10423.120 (318.985) Ų    
RMSf