MD2D: A python module for accurate determination of diffusion coefficient from molecular dynamics
Yunguo Li, Huaiwei Ni
Topics & Concepts
Mean squared displacementPython (programming language)Einstein relationMolecular dynamicsStatistical physicsDiffusionSelf-diffusionEffective diffusion coefficientPhysicsComputer scienceThermodynamicsQuantum mechanicsMedicineOperating systemRadiologyMetric (unit)EconomicsOperations managementMagnetic resonance imagingSelf-serviceComputer securityNMR spectroscopy and applicationsSpectroscopy and Quantum Chemical StudiesPhase Equilibria and Thermodynamics