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physics.comp-ph2018★ 8 cited
MIST: A Simple and Efficient Molecular Dynamics Abstraction Library for Integrator Development
Iain Bethune, Ralf Banisch, Elena Breitmoser +6
We present MIST, the Molecular Integration Simulation Toolkit, a lightweight and efficient software library written in C++ which provides an abstract in- terface to common molecula…
physics.comp-ph2017★ 21 cited
Data-driven Computation of Molecular Reaction Coordinates
Andreas Bittracher, Ralf Banisch, Christof Schütte
The identification of meaningful reaction coordinates plays a key role in the study of complex molecular systems whose essential dynamics is characterized by rare or slow transitio…