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 247
OpenJohn D. Chodera;
MD-A002FY
clone 0NPT
Loading structure.
Analysis
Parameters
- Length
- 980 ns
- Frames
- 9801 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
- 9,319
- Box
- 9.136 x 9.136 x 9.136 nm762.62 nm³
- Composition
- Total system9,319 atoms · 609 residues
- Protein9,290 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