Entry: NAFlex_TF_1hlv_17_wholeA


Nucleic Acid Data:


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


Simulation Metadata
Force FieldparmBSC1
Simulation Date2022-Jun-08
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_avg2.567
RMSd_stdev0.239
Rgyr_avg21.028
Rgyr_stdev0.568
SASA_avg14330.373
SASA_stdev461.302
SubTypeB
Temperature300K
Topologywhole.pdb
Trajectorywhole.xtc
WaterTIP3P
_idNAFlex_TF_1hlv_17_wholeA
datasetArray
date2022-Jun-08
description-B Duplex Naked TIP3P Electroneutral
forceFieldparmBSC1
ionsModel-
moleculeTypeProt
rev_sequenceAATCCCGCATCCAACGAAGGC
saltConcentration-
sequenceGCCTTCGTTGGATGCGXGATT
soluteAtoms3525
soluteCharge-
soluteResidues173
solventAtoms-
solventResidues-
time200
totalAtoms3525
totalCharge-
totalIons-
totalResidues173
Quality Control
RMSd-
Rgyr-
SASA-
RMSf-