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 112
OpenJohn D. Chodera;
MD-A002KV
clone 3NPT
Loading structure.
Analysis
Parameters
- Length
- 560 ns
- Frames
- 5601 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
- 9,325
- Box
- 9.175 x 9.175 x 9.175 nm772.43 nm³
- Composition
- Total system9,325 atoms
- Protein9,294 atoms