replica 2 | Dynarepo 1NCA | MDRepoOmid Mokhtari;Hamed Khakzad;Yasaman Karami;
replica 2NPT
Loading structure.
Parameters
- Length
- 500.1 ns@ 2 fs = 250,050,000 steps
- Frames
- 5,0011 frame every 100 ps
- Ensemble
- NPT
constant number of particles, pressure and temperature
Force fieldCHARMM36mwater model TIP3P Box8.499 x 8.499 x 6.034 nmDodecahedron · 435.87 nm³ Composition- Total system5,985 atoms · 389 residues
- Protein5,985 atoms · 389 residues
- Lipids0 atoms · 0 residues
- Carbohydrates0 atoms · 0 residues
- Solvent0 atoms · 0 residues
Counter-ions- 0Cations (+)
- 0Anions (-)
- 0Total ions