Gromacs

API considerations

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    The transition to C++ serves two distinct goals: it should make the code base more legible, logical and well-structured. Additionally it should make it possible to expose an API that allows users to

    • run simulations
    • examine and manipulate configurations + topologies 
    • easily implement custom post-processing tools
    • implement advanced sampling algorithms on several levels (from individual MC moves to path-sampling style algorithms).
    Page last modified 10:41, 28 May 2011 by sander