Entry: NAFlex_TF_1nfk_14_wholeA


Nucleic Acid Data:


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


Simulation Metadata
Force FieldparmBSC1
Simulation Date2022-Jun-20
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_avg3.151
RMSd_stdev0.268
Rgyr_avg24.555
Rgyr_stdev0.499
SASA_avg20029.929
SASA_stdev522.544
SubTypeB
Temperature300K
Topologywhole.pdb
Trajectorywhole.xtc
WaterTIP3P
_idNAFlex_TF_1nfk_14_wholeA
datasetArray
date2022-Jun-20
description-B Duplex Naked TIP3P Electroneutral
forceFieldparmBSC1
ionsModel-
moleculeTypeProt
rev_sequenceTGXGGATTCCC
saltConcentration-
sequenceGGGAATCCCCA
soluteAtoms5605
soluteCharge-
soluteResidues334
solventAtoms-
solventResidues-
time200
totalAtoms5605
totalCharge-
totalIons-
totalResidues334
Quality Control
RMSd3.151 (0.268) Å    
Rgyr24.555 (0.499) Å    
SASA20029.929 (522.544) Ų    
RMSf