NanoEngineer-1 gromacs

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    NanoEngineer-1 (NE1) is a GPL, cross-platform, molecular CAD application that will be publicly available in April 2008. Initially it will include a GROMACS plugin with the ability to minimize a reduced model of DNA especially for structural DNA nanotechnology (SDN), and some atomistic DNA minimization. Additional GROMACS integration will progress with full atomistic DNA minimization and simulation (via the AMBER force-field), and then "everything else."

    NE1 will ship with a modified version of GROMACS fitted with an HDF5-based file format that we've augmented version 3.3.2 with (as a source patch and built binaries (including source.)) We plan to contribute our HDF5 format to for everyone to take advantage of once it's sufficiently stable.

    BTW - We are very interested in collaborating with (or even hiring) programmers familiar with GROMACS and its internals to help us make NE1 a powerful front-end to GROMACS that everyone can use for free.

    Here's the link to our GROMACS Package for NE1 dev wiki. --Brian.

    Page last modified 18:02, 21 Mar 2009 by rossen