Entry: NAFlex_TF_5e6b_17_dna_wholeA


Nucleic Acid Data:


SequenceGGGAATTCCCCT
Rev. SequenceAGGGXAATTCCC
TypeDNA
SubTypeB
Chainsduplex
Pdb-
LigandsNo
KeywordsDNA-B Duplex Naked TIP3P Electroneutral


Simulation Metadata
Force FieldparmBSC1
Simulation Date2022-Jul-25
Simulated Time200 ns
Time Step2 ps
PartsDNA
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
NucTypeDNA
PDB-
PartsDNA
RMSd_avg2.680
RMSd_stdev0.472
Rgyr_avg13.680
Rgyr_stdev0.424
SASA_avg4423.540
SASA_stdev106.221
SubTypeB
Temperature300K
Topologywhole.pdb
Trajectorywhole.xtc
WaterTIP3P
_idNAFlex_TF_5e6b_17_dna_wholeA
datasetArray
date2022-Jul-25
descriptionDNA-B Duplex Naked TIP3P Electroneutral
forceFieldparmBSC1
ionsModel-
moleculeTypeDna
rev_sequenceAGGGXAATTCCC
saltConcentration-
sequenceGGGAATTCCCCT
soluteAtoms761
soluteCharge-
soluteResidues24
solventAtoms-
solventResidues-
time200
totalAtoms761
totalCharge-
totalIons-
totalResidues24
Quality Control
RMSd2.680 (0.472) Å    
Rgyr13.680 (0.424) Å    
SASA4423.540 (106.221) Ų    
RMSf