Entry: NAFlex_muCGGA


Nucleic Acid Data:


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


Simulation Metadata
Force FieldparmBSC1
Simulation Date2016-May-03
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_avg3.578
RMSd_stdev0.845
Rgyr_avg18.370
Rgyr_stdev0.446
SASA_avg6402.363
SASA_stdev99.743
SubTypeB
Temperature298K
TopologyTCGA_nowat.prmtop
TrajectoryTCGA_last250ns.trj
WaterSPCE
_idNAFlex_muCGGA
boxAngle109.471219
boxX80.569698
boxY80.569698
boxZ80.569698
datasetArray
date2016-May-03
descriptionDNA-B Duplex Naked ParmBSC0 SPC/E AddedSalt
forceFieldparmBSC0
ionsModel-
moleculeTypeDna
rev_sequenceGCTCCGTCCGTCCGTCGC
saltConcentration-
sequenceGCGACGGACGGACGGAGC
soluteAtoms1136
soluteCharge-34
soluteResidues36
solventAtoms-
solventResidues-
time1,000
totalAtoms1136
totalCharge-34
totalIons-
totalResidues36
Quality Control
RMSd3.578 (0.845) Å    
Rgyr18.370 (0.446) Å    
SASA6402.363 (99.743) Ų    
RMSf