mdapy: A flexible and efficient analysis software for molecular dynamics simulations
Yong-Chao Wu, Jian-Li Shao
Topics & Concepts
Python (programming language)Computer scienceComputational scienceVerlet integrationSoftwareMolecular dynamicsCompilerCUDAProgramming languageParallel computingPhysicsQuantum mechanicsProtein Structure and DynamicsTheoretical and Computational PhysicsSpectroscopy and Quantum Chemical Studies