replica 1 | Steered MD, RBD opening; cleaved spike | MDRepoSteered MD, RBD opening; cleaved spike
OpenVito Genna;Matteo Castelli;Miłosz Wieczór;Adam Hospital;Modesto Orozco;
replica 1NPT
Loading structure.
Parameters
- Length
- 200.01 ns@ 2 fs = 100,005,000 steps
- Frames
- 20,0011 frame every 10 ps
- Ensemble
NPT
constant number of particles, pressure and temperature
Force fieldAmber ff14SBwater model TIP3P Box18.888 x 17.810 x 17.663 nmTriclinic · 5,941.78 nm³ Composition- Total system52,425 atoms · 3,399 residues
- Protein52,425 atoms · 3,399 residues
- Nucleic acids0 atoms · 0 residues
- Lipids0 atoms · 0 residues
- Carbohydrates0 atoms · 0 residues
- Solvent0 atoms · 0 residues
Counter-ions- 0Cations (+)
- 0Anions (-)
- 0Total ions