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 | 5.257 |
RMSd_stdev | 0.814 |
Rgyr_avg | 47.093 |
Rgyr_stdev | 0.701 |
SASA_avg | 65665.630 |
SASA_stdev | 1271.224 |
SubType | B |
Temperature | 300K |
Topology | 1pro_1longDNA_nowat.prmtop |
Trajectory | 1pro_1longDNA_500reimage.nc |
Water | TIP3P |
_id | NAFlex_gcf1p_4pro_4dna |
dataset | Array |
date | 0.00000000 1659398400 |
description | -B Duplex Naked TIP3P Electroneutral |
forceField | parmBSC1 |
ionsModel | - |
moleculeType | Prot-Dna |
rev_sequence | ATATAATATA|TATATTATATAATTTATTAT|ATAATAAATTATATAATATA|TATATTATATAATTTATTAT |
saltConcentration | - |
sequence | TATATTATATAATTTATTAT | ATAATAAATTATATAATATA | TATATTATATAATTTATTAT | ATAATAAATT |
sequenceMulti | Array |
soluteAtoms | 17686 |
soluteCharge | -96 |
soluteResidues | 904 |
solventAtoms | - |
solventResidues | - |
time | 200 |
totalAtoms | 17686 |
totalCharge | -96 |
totalIons | - |
totalResidues | 904 |