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 13437, run 76
OpenJohn D. Chodera;
MD-A002SL
clone 3NPT
Loading structure.
Analysis
Parameters
- Length
- 700 ns
- Frames
- 7001 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
- 9,327
- Box
- 9.173 x 9.173 x 9.173 nm771.76 nm³
- Composition
- Total system9,327 atoms · 609 residues
- Protein9,292 atoms · 608 residues
- Nucleic acids0 atoms · 0 residues
- Lipids0 atoms · 0 residues
- Carbohydrates0 atoms · 0 residues
- Solvent0 atoms · 0 residues
- Counter-ions
- 0Cations (+)
- 0Anions (-)
- 0Total ions