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

Holanda Rusu Victor victor.holanda at cscs.ch
Sun Jun 24 23:18:56 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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