Entry: NAFlex_ProtDNA_4f6n


Nucleic Acid Data:


SequenceCGTATAGACGCGGTGACAC
Rev. SequenceGTGTCACCGCGTCTATACG
TypeDNA
SubTypeB
Chainsduplex
Pdb4F6N [PDB] [NDB]
LigandsNo
KeywordsDNA-B Duplex Naked ParmBSC1 TIP3P Electroneutral


Simulation Metadata
Force FieldparmBSC1
Simulation Date2016-Jan-22
Simulated Time2,000 ns
Time Step2 ps
PartsDNA
Temperature300K
WaterTIP3P
Additional SolventNo
Counter IonsNa+
Ionic ConcentrationElectroneutrality
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
CommentsProt-DNA study
CounterIonsNa+
Formatnetcdf
FrameStep2 ps
Frames1000000
IonicConcentrationElectroneutrality
IonsParametersDang
LigandsNo
NucTypeDNA
PDB4F6N
PartsDNA
RMSd_avg3.087
RMSd_stdev0.687
Rgyr_avg19.156
Rgyr_stdev0.376
SASA_avg6760.698
SASA_stdev103.520
SubTypeB
Temperature300K
Topologytopol.top
Trajectorytraj.nc
WaterTIP3P
_idNAFlex_ProtDNA_4f6n
boxAngle109.471219
boxX81.1906231
boxY81.1906231
boxZ81.1906231
datasetArray
date2016-Jan-22
descriptionDNA-B Duplex Naked ParmBSC1 TIP3P Electroneutral
forceFieldparmBSC1
ionsModel-
moleculeTypeDna
rev_sequenceGTGTCACCGCGTCTATACG
saltConcentration-
sequenceCGTATAGACGCGGTGACAC
soluteAtoms1203
soluteCharge-36
soluteResidues38
solventAtoms-
solventResidues-
time2,000
totalAtoms1203
totalCharge-36
totalIons-
totalResidues38
Quality Control
RMSd-
Rgyr-
SASA-
RMSf-