Folding@home molecular dynamics simulations of Diamond Light Source / XChem X-ray structures of small molecule inhibitors of the SARS-CoV-2 main protease from the COVID Moonshot; project 13436, run 83
OpenJohn D. Chodera;
MD-A002K5
clone 3NPT
Loading structure.
Analysis
Parameters
- Length
- 900 ns
- Frames
- 9001 frame every 1,000 ps
- Ensemble
- NPTconstant number of particles, pressure and temperature
- Temperature
- 300 K
- Force field
- Amber ff14SB, OpenFF 1.3.0water model TIP3P
- Atoms
- 9,277
- Box
- 9.369 x 9.369 x 9.369 nm822.30 nm³
- Composition
- Total system9,277 atoms · 605 residues
- Protein9,232 atoms · 604 residues
- Nucleic acids0 atoms · 0 residues
- Lipids0 atoms · 0 residues
- Carbohydrates0 atoms · 0 residues
- Solvent0 atoms · 0 residues
- Counter-ions
- 0Cations (+)
- 0Anions (-)
- 0Total ions