Simulation Metadata (UMM) |
AdditionalIons | No |
AdditionalMolecules | No |
AdditionalSolvent | No |
Author | F.B. |
Chains | duplex |
Comments | gcf1p project |
CounterIons | K+,Cl- |
Format | netcdf |
FrameStep | 1 ps |
Frames | 48000 |
IonicConcentration | Electroneutrality |
IonsParameters | Dang |
Ligands | No |
NucType | Prot-DNA |
PDB | 1PRO |
Parts | Prot,DNA |
RMSd_avg | 5.948 |
RMSd_stdev | 0.866 |
Rgyr_avg | 37.516 |
Rgyr_stdev | 0.587 |
SASA_avg | 43606.923 |
SASA_stdev | 1104.158 |
SubType | B |
Temperature | 300K |
Topology | 1pro_1longDNA_nowat.prmtop |
Trajectory | 1pro_1longDNA_500reimage.nc |
Water | TIP3P |
_id | NAFlex_gcf1p_2pro_2dna |
dataset | Array |
date | 0.00000000 1659312000 |
description | -B Duplex Naked TIP3P Electroneutral |
forceField | parmBSC1 |
ionsModel | - |
moleculeType | Prot-Dna |
rev_sequence | TATTATATAATTTATTAT|ATAATAAATTATATAATATAATATATATATATATA |
saltConcentration | - |
sequence | ATAATAAATTATATAATATAATATATATATATATA | TATATATATATATATTA |
sequenceMulti | Array |
soluteAtoms | 10806 |
soluteCharge | -112 |
soluteResidues | 516 |
solventAtoms | - |
solventResidues | - |
time | 200 |
totalAtoms | 10806 |
totalCharge | -112 |
totalIons | - |
totalResidues | 516 |