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OpenMM


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OS: Linux, Windows, Mac

License: Freeware





OpenMM a library which provides tools for modern molecular modeling simulation. As a library it can be hooked into any code, allowing that code to do molecular modeling with minimal extra coding. Moreover, OpenMM has a strong emphasis on hardware acceleration, thus providing not just a consistent API, but much greater performance than what one could get from just about any other code available.



Long Term Goals and Related Uses:

While Molecular Dynamics is not new, the key advance here is the hardware acceleration (which has been extremely limited in acceptance due to the challenges involved) and the extensibility (allowing for rapid prototyping and development of new MD methods).

The functionality of OpenMM will (eventually) include everything that one would need to have to run modern molecular simulation, including

Use of modern force fields (CHARMM, AMBER, OPLS, GROMOS, GROMACS, AMOEBA)
polarizable force fields (CHARMM and AMOEBA)
explicit and implicit solvation, including different Generalized Born (GB) variants
hardware support for multi
core, SSE, and/or graphics processing units (GPUs)
support for a variety of integrators, thermostats, barostats, and dynamics methods
utilities to set up new molecular simulations with greater ease than existing tools (see MMtools in Simtk.org)

This functionality would be available through a standardized API, such that one could link to the OpenMM library and gain this functionality, with hardware acceleration.

https://simtk.org/home/openmm



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