- Length
- 500 ns@ 4 fs = 125,000,000 steps
- Frames
- 5001 frame every 1,000 ps
- Ensemble
- NVTconstant number of particles, volume and temperature
- Temperature
- 450 K
- Force field
- CHARMM22*water model TIP3P
- Atoms
- 872
- Composition
- Total system872 atoms · 56 residues
- Protein872 atoms · 56 residues
- Nucleic acids0 atoms · 0 residues
- Lipids0 atoms · 0 residues
- Carbohydrates0 atoms · 0 residues
- Solvent0 atoms · 0 residues
- Counter-ions
- 0Cations (+)
- 0Anions (-)
- 0Total ions