Run molecular dynamics simulations and analysis
molecular-dynamicsskillsetup L3★27,559
K-Dense-AI/scientific-agent-skills ↗What it does
Execute molecular dynamics operations
Best for
Running classical MD simulations with analysis pipelines and GPU acceleration.
Inputs
- · Python script or notebook
Requires
- · IDR (irreproducible discovery rate)
- · Python 3.10+
Preconditions
- · Project initialized
- · Dependencies installed
Failure modes
- · Package version conflicts
- · Memory limits on large data
- · Incompatible data formats
Trust signals
- · Maintained in K-Dense-AI/scientific-agent-skills
- · Open-source with documented license
- · Citable references provided