[gmx-developers] Canceled: gmxapi C++/Python GROMACS interfaces 1hr video-conference: June 25

Holanda Rusu Victor victor.holanda at cscs.ch
Sun Jun 24 23:23:40 CEST 2018

When: Monday, June 25, 2018 5:00 PM-6:00 PM. (UTC+01:00) Belgrade, Bratislava, Budapest, Ljubljana, Prague
Where: https://vconf.kth.se then type vroom_9301


Web browser: https://vconf.kth.se then type vroom_9301
SIP: vroom_9301 at vconf.kth.se
IP: and choose room 9301
Telephone: + 46 8 790 6421 and choose room 9301

The paper can be accessed at:

On 20.06.18, 18:35, "Eric Irrgang" <ericirrgang at gmail.com<mailto:ericirrgang at gmail.com>> wrote:


    I will be hosting a 1-hour "show-and-tell" video conference on Monday,
    25 June, at 17:00 Stockholm time, 8:00am U.S. Pacific Standard Time.

    World Time Buddy link: http://bit.ly/2tlhWKc

    If you are interested in API access, Python interfaces for GROMACS
    installations, or have a stake in GROMACS architecture, we hope you
    will be able to join us for an hour to see what gmxapi does and to
    help us make it a useful and sustainable part of the GROMACS

    The Kasson Lab has recently published and released to beta the gmxapi
    framework, an API and tools to allow more flexible and extensible use
    of GROMACS. We would like to share our work and get your feedback on
    next steps, so I invite you to attend a “show-and-tell” of our current
    functionality, our API design, and our plans for deeper
    infrastructural integration with GROMACS.

    The paper can be accessed at:

    gmxapi currently consists of a Python package for scripting MD
    simulation, a framework (with example code) for extending GROMACS with
    external C++ code, and a GROMACS fork with modifications to support
    the higher-level API functionality. In the first beta release we
    demonstrate restrained-ensemble simulations with custom external
    forces and a Python script to drive the workflow.

    To move forward with the project, we need to contribute additional
    features and infrastructure to the core GROMACS software. Our
    intention is that GROMACS users should have access to GROMACS through
    a designed Python interface and stable C++ programming environment for
    future out-of-the-box GROMACS installations.

    On Monday, I hope I can illustrate the utility and practicality of our
    design and beta implementation, and to get feedback about the highest
    priority features or use cases for the most likely users. I also hope
    to clarify the big picture design philosophy and requirements in
    advance of proposed GROMACS integration.

    I will follow up with a link to the conference call.

    M. Eric Irrgang

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