Entry: NAFlex_muTAAT


Nucleic Acid Data:


SequenceGCATTAATTAATTAATGC
Rev. SequenceGCATTAATTAATTAATGC
TypeDNA
SubTypeB
Chainsduplex
Pdb-
LigandsNo
KeywordsDNA-B Duplex Naked ParmBSC0 SPC/E AddedSalt


Simulation Metadata
Force FieldparmBSC1
Simulation Date2016-May-04
Simulated Time1,000 ns
Time Step1 ps
PartsDNA+ions
Temperature298K
WaterSPCE
Additional SolventNo
Counter IonsK+Cl-
Ionic Concentration0.15M
Additional IonsNo
Additional MoleculesNo
Ions ParametersDang
Unified Molecular Modeling (UMM) Metadata
(Click to see full UMM)
Simulation Metadata (UMM)
AdditionalIonsNo
AdditionalMoleculesNo
AdditionalSolventNo
AuthorP.D.
Chainsduplex
CommentsmuABC
CounterIonsK+Cl-
Formatmdcrd
FrameStep1 ps
Frames1000000
IonicConcentration0.15M
IonsParametersDang
LigandsNo
NucTypeDNA
PDBNONE
PartsDNA+ions
RMSd_avg3.014
RMSd_stdev0.654
Rgyr_avg18.280
Rgyr_stdev0.391
SASA_avg6530.326
SASA_stdev102.174
SubTypeB
Temperature298K
TopologyTCGA_nowat.prmtop
TrajectoryTCGA_last250ns.trj
WaterSPCE
_idNAFlex_muTAAT
boxAngle109.471219
boxX80.6801917
boxY80.6801917
boxZ80.6801917
datasetArray
date2016-May-04
descriptionDNA-B Duplex Naked ParmBSC0 SPC/E AddedSalt
forceFieldparmBSC0
ionsModel-
moleculeTypeDna
rev_sequenceGCATTAATTAATTAATGC
saltConcentration-
sequenceGCATTAATTAATTAATGC
soluteAtoms1146
soluteCharge-34
soluteResidues36
solventAtoms-
solventResidues-
time1,000
totalAtoms1146
totalCharge-34
totalIons-
totalResidues36
Quality Control
RMSd3.014 (0.654) Å    
Rgyr18.280 (0.391) Å    
SASA6530.326 (102.174) Ų    
RMSf