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

[Eric Irrgang]

Hello!

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
ecosystem.

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:
https://academic.oup.com/bioinformatics/advance-article-abstract/doi/10.1093/bioinformatics/bty484/5038467

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.

Best,
M. Eric Irrgang