Entry: NAFlex_TF_3mlp_13_dna_wholeB


Nucleic Acid Data:


SequenceCTTTATTCCCATXGGAATAAAG
Rev. SequenceCTTTATTCCCATGGGAATAAAG
TypeDNA
SubTypeB
Chainsduplex
Pdb-
LigandsNo
KeywordsDNA-B Duplex Naked TIP3P Electroneutral


Simulation Metadata
Force FieldparmBSC1
Simulation Date2022-Jul-01
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_avg3.360
RMSd_stdev0.726
Rgyr_avg22.134
Rgyr_stdev0.600
SASA_avg7865.945
SASA_stdev181.360
SubTypeB
Temperature300K
Topologywhole.pdb
Trajectorywhole.xtc
WaterTIP3P
_idNAFlex_TF_3mlp_13_dna_wholeB
datasetArray
date2022-Jul-01
descriptionDNA-B Duplex Naked TIP3P Electroneutral
forceFieldparmBSC1
ionsModel-
moleculeTypeDna
rev_sequenceCTTTATTCCCATGGGAATAAAG
saltConcentration-
sequenceCTTTATTCCCATXGGAATAAAG
soluteAtoms1400
soluteCharge-
soluteResidues44
solventAtoms-
solventResidues-
time200
totalAtoms1400
totalCharge-
totalIons-
totalResidues44
Quality Control
RMSd3.360 (0.726) Å    
Rgyr22.134 (0.600) Å    
SASA7865.945 (181.360) Ų    
RMSf