Simulation

qutip is a Python quantum physics simulation skill for open quantum systems, dissipation, time evolution, and quantum optics. Use this qutip guide for master equations, Lindblad dynamics, decoherence, cavity QED, state/operator simulation, and Scientific Python examples. Not for circuit-based quantum computing.

qiskit is an IBM quantum computing skill for building circuits, choosing backends, transpiling for hardware, and running jobs on simulators or IBM Quantum devices. It is a strong fit for qiskit usage in chemistry, optimization, and machine learning, especially when you need practical install-and-run guidance rather than a theory-only qiskit guide.

simpy is a Python framework for process-based discrete-event simulation. This simpy skill helps model queues, resources, and time-based events for manufacturing, service operations, logistics, networking, and simpy for Data Analysis when you need wait time, utilization, throughput, or bottleneck insights.

Rowan is a cloud-native molecular modeling and medicinal-chemistry workflow platform with a Python API. The rowan skill is best for batch pKa prediction, conformer and tautomer ensembles, docking, cofolding, molecular dynamics, permeability, and descriptor workflows when you want reproducible, programmatic runs without managing local HPC or GPU infrastructure.

The molecular-dynamics skill helps you set up, run, and analyze molecular dynamics simulations with OpenMM and MDAnalysis for Scientific workflows. Use it for protein stability, ligand binding, conformational sampling, and trajectory analysis such as RMSD, RMSF, contact maps, and free energy surfaces. It focuses on practical setup, force fields, and reproducible execution.

fluidsim is a Scientific Python framework for computational fluid dynamics simulations. Use it for Navier-Stokes, shallow water, stratified flows, turbulence, vortex dynamics, and geophysical flows. It supports pseudospectral FFT methods, MPI/HPC workflows, configuration, execution, and post-processing.