Entry: NAFlex_muTGGA


Nucleic Acid Data:


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


Simulation Metadata
Force FieldparmBSC1
Simulation Date2016-Apr-29
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_avg3.930
RMSd_stdev0.903
Rgyr_avg18.300
Rgyr_stdev0.486
SASA_avg6461.341
SASA_stdev105.301
SubTypeB
Temperature298K
TopologyTCGA_nowat.prmtop
TrajectoryTCGA_last250ns.trj
WaterSPCE
_idNAFlex_muTGGA
boxAngle109.471219
boxX80.5579097
boxY80.5579097
boxZ80.5579097
datasetArray
date2016-Apr-29
descriptionDNA-B Duplex Naked ParmBSC0 SPC/E AddedSalt
forceFieldparmBSC0
ionsModel-
moleculeTypeDna
rev_sequenceGCTCCATCCATCCATCGC
saltConcentration-
sequenceGCGATGGATGGATGGAGC
soluteAtoms1139
soluteCharge-34
soluteResidues36
solventAtoms-
solventResidues-
time1,000
totalAtoms1139
totalCharge-34
totalIons-
totalResidues36
Quality Control
RMSd3.930 (0.903) Å    
Rgyr18.300 (0.486) Å    
SASA6461.341 (105.301) Ų    
RMSf