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 13432, run 112
OpenJohn D. Chodera;
MD-A00245
clone 7NPT
Loading structure.
Analysis
Parameters
- Length
- 220 ns
- Frames
- 2201 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
- 4,677
- Box
- 8.233 x 8.233 x 8.233 nm558.05 nm³
- Composition
- Total system4,677 atoms
- Protein4,646 atoms