MDLab (MDL) is a user-friendly environment for prototyping molecular dynamics simulation protocols and numerical methods, built with the scripting language Python. Our goal is to provide developers of propagator scheme and force computation algorithms with (1) mathematical syntax which enables them to develop these methods using array and matrix operations, and (2) a set of domain-specific libraries which enable testing and debugging of these methods using real biological systems.
- Linux / Windows / MacOsX
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T. Cickovski, S. Chatterjee, A. Wenger, C. Sweet and J. A. Izaguirre.
MDLab: A Molecular Dynamics Simulation Prototyping Environment.
J Comput Chem. 2010 May;31(7):1345-56.