Entry: NAFlex_ProtDNA_2stw


Nucleic Acid Data:


SequenceTCGAACTTCCGGCTCGA
Rev. SequenceTCGAGCCGGAAGTTCGA
TypeDNA
SubTypeB
Chainsduplex
Pdb2STW [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
PDB2STW
PartsDNA
RMSd_avg2.137
RMSd_stdev0.382
Rgyr_avg17.533
Rgyr_stdev0.360
SASA_avg6039.114
SASA_stdev95.162
SubTypeB
Temperature300K
Topologytopol.top
Trajectorytraj.nc
WaterTIP3P
_idNAFlex_ProtDNA_2stw
boxAngle109.471219
boxX75.4204603
boxY75.4204603
boxZ75.4204603
datasetArray
date2016-Jan-22
descriptionDNA-B Duplex Naked ParmBSC1 TIP3P Electroneutral
forceFieldparmBSC1
ionsModel-
moleculeTypeDna
rev_sequenceTCGAGCCGGAAGTTCGA
saltConcentration-
sequenceTCGAACTTCCGGCTCGA
soluteAtoms1076
soluteCharge-32
soluteResidues34
solventAtoms-
solventResidues-
time2,000
totalAtoms1076
totalCharge-32
totalIons-
totalResidues34
Quality Control
RMSd-
Rgyr-
SASA-
RMSf-