Entry: NAFlex_TF_2ac0_2_wholeB


Nucleic Acid Data:


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


Simulation Metadata
Force FieldparmBSC1
Simulation Date2022-Jun-22
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_avg4.518
RMSd_stdev1.075
Rgyr_avg27.695
Rgyr_stdev0.795
SASA_avg24316.219
SASA_stdev694.947
SubTypeB
Temperature300K
Topologywhole.pdb
Trajectorywhole.xtc
WaterTIP3P
_idNAFlex_TF_2ac0_2_wholeB
datasetArray
date2022-Jun-22
description-B Duplex Naked TIP3P Electroneutral
forceFieldparmBSC1
ionsModel-
moleculeTypeProt
rev_sequenceGGGCATGCCCGXX
saltConcentration-
sequenceCXGGCATGCCCGC
soluteAtoms6866
soluteCharge-
soluteResidues418
solventAtoms-
solventResidues-
time200
totalAtoms6866
totalCharge-
totalIons-
totalResidues418
Quality Control
RMSd4.518 (1.075) Å    
Rgyr27.695 (0.795) Å    
SASA24316.219 (694.947) Ų    
RMSf