Simulation Metadata | |
---|---|
Force Field | parmBSC0 |
Simulation Date | 2016-May-11 |
Simulated Time | 40 ns |
Time Step | 1 ps |
Parts | DNA+ions |
Temperature | 300K |
Water | SPCE |
Additional Solvent | No |
Counter Ions | Na+ |
Ionic Concentration | 0.15M |
Additional Ions | No |
Additional Molecules | No |
Ions Parameters | Dang |
Simulation Metadata (UMM) | |
---|---|
AdditionalIons | No |
AdditionalMolecules | No |
AdditionalSolvent | No |
Author | M.P.C.L. |
Chains | duplex |
Comments | A Comprehensive Model for the Recognition of Human Telomeres by TRF1 |
CounterIons | Na+ |
Format | mdcrd |
FrameStep | 1 ps |
Frames | 40000 |
IonicConcentration | 0.15M |
IonsParameters | Dang |
Ligands | No |
NucType | Prot-DNA |
PDB | 1W0T |
Parts | DNA+ions |
RMSd_avg | 2.531 |
RMSd_stdev | 0.433 |
Rgyr_avg | 19.047 |
Rgyr_stdev | 0.396 |
SASA_avg | 6630.185 |
SASA_stdev | 110.995 |
SubType | B |
Temperature | 300K |
Topology | wtrep1nw.top.gz |
Trajectory | rep1nwdt10.trj.gz |
Water | SPCE |
_id | NAFlex_MuG_TRF1 |
dataset | Array |
date | 2016-May-11 |
description | DNA-B Duplex Complex ParmBSC0 SPC/E |
forceField | parmBSC0 |
ionsModel | - |
moleculeType | Dna |
rev_sequence | CTAACCCTAACCCTAACA |
saltConcentration | - |
sequence | TGTTAGGGTTAGGGTTAG |
soluteAtoms | 1146 |
soluteCharge | -35 |
soluteResidues | 36 |
solventAtoms | - |
solventResidues | - |
time | 40 |
totalAtoms | 1146 |
totalCharge | -35 |
totalIons | - |
totalResidues | 36 |