Entry: NAFlex_TT_TT2


Nucleic Acid Data:


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


Simulation Metadata
Force FieldparmBSC1
Simulation Date2022-Jun-05
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_avg3.494
RMSd_stdev0.273
Rgyr_avg37.392
Rgyr_stdev1.059
SASA_avg109821.272
SASA_stdev3535.947
SubTypeB
Temperature300K
Topologywhole.pdb
Trajectorywhole.xtc
WaterTIP3P
_idNAFlex_TT_TT2
datasetArray
date2022-Jun-05
description-B Duplex Naked TIP3P Electroneutral
forceFieldparmBSC1
ionsModel-
moleculeTypeDna
rev_sequenceCTGTACAGGATGTATATATCTGACACGTGCCTGGAGACTAGGGAGTAATCCCCTTGGCGGTTAAAAAACGGGGGACAACGCGTACGTAAGTTTAAGCAATGCTAGAGCTGTCTACGACCAATTGAGCGGCCTCGGCACCGGGATTCTCC
saltConcentration-
sequenceXXXXXXXXGGAGAATCCCGGTGCCGAGGCCGCTCAATTGGTCGTAGACAGCTCTAGCAXXGCTTAAACXXACGTACGCGXXGTCCCCCGXXTTTTAACCGCCAAGGGGATTACTCCCTAGTCTCCAGGCACGTGTCAGATATATACATC
soluteAtoms22485
soluteCharge-
soluteResidues1098
solventAtoms-
solventResidues-
time200
totalAtoms22485
totalCharge-
totalIons-
totalResidues1098
Quality Control
RMSd-
Rgyr-
SASA-
RMSf-