Entry: NAFlex_TT_noalch2


Nucleic Acid Data:


SequenceXXXXXXXXGGAGAATCCCGGTGCCGAGGCCGCTCAATTGGTCGTAGACAGCTCTAGCAXTGCTTAAACXTACGTAC
Rev. SequenceGCGXTGTCCCCCGXTTTTTAACCGCCAAGGGGATTACTCCCTAGTCTCCAGGCACGTGTCAGATATATACATCCTGT
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_avg3.663
RMSd_stdev0.435
Rgyr_avg37.201
Rgyr_stdev1.040
SASA_avg82451.315
SASA_stdev2531.543
SubTypeB
Temperature300K
Topologywhole.pdb
Trajectorywhole.xtc
WaterTIP3P
_idNAFlex_TT_noalch2
datasetArray
date2022-Jun-05
description-B Duplex Naked TIP3P Electroneutral
forceFieldparmBSC1
ionsModel-
moleculeTypeDna
rev_sequenceGCGXTGTCCCCCGXTTTTTAACCGCCAAGGGGATTACTCCCTAGTCTCCAGGCACGTGTCAGATATATACATCCTGT
saltConcentration-
sequenceXXXXXXXXGGAGAATCCCGGTGCCGAGGCCGCTCAATTGGTCGTAGACAGCTCTAGCAXTGCTTAAACXTACGTAC
soluteAtoms22373
soluteCharge-
soluteResidues1098
solventAtoms-
solventResidues-
time200
totalAtoms22373
totalCharge-
totalIons-
totalResidues1098
Quality Control
RMSd-
Rgyr-
SASA-
RMSf-