[Debichem-devel] List of prospective packages

["Steffen Möller"]

Hello,

a nice list, indeed. I had prepared a package for OpenMM and was fiddling with optional build options to get into the GROMACS package. It needs some second pair of eyeballs to test it. Anyone out there up for it?

Steffen


> * OpenMM
> ** https://simtk.org/home/openmm_suite
> ** http://onlinelibrary.wiley.com/doi/10.1002/jcc.21209/abstract
> ** MIT, LGPL, other
> 
> The OpenMM Software suite encompasses several essential software tools
> for molecular simulations:
> 
>  * OpenMM: a library providing tools for modern molecular modeling
>    simulation.  It can be easily hooked into any code, and has a strong
>    emphasis on hardware acceleration, thus providing not just a
>    consistent API, but superior performance.
> 
>  * PyOpenMM: a python API that wraps the OpenMM library, for those
>    preferring to code in python.
> 
>  * AMBER-compatible front end to OpenMM, designed for AMBER users that
>    would like to enjoy the speed of OpenMM.
> 
>  * MSMBuilder: analyze and combine data generated by molecular dynamics
>    runs.  MSM Builder provides a means to parallelize OpenMM runs across
>    multiple GPUs
> 
>  * OpenMM Zephyr: a user-friendly, easy to use, molecular simulation
>    application, with OpenMM accelerated Gromacs inside, for studying
>    molecular dynamics of proteins, RNA, and other molecules.