[gmx-developers] gmxapi C++/Python GROMACS interfaces 1hr video-conference: wk of June 25 (date/time TBD)

[Eric Irrgang]

*Hello GROMACS developers and power users.The Kasson Lab at the University
of Virginia has recently published and released to beta the gmxapi
framework, an API (but not just) 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
<https://academic.oup.com/bioinformatics/advance-article-abstract/doi/10.1093/bioinformatics/bty484/5038467>The
web-conference will be 1 hour the last week of June (25--29). Please fill
out this Doodle poll to help us choose an exact date and time. You can
indicate when you are or aren’t available as well as preferred times (“yes”
versus “yes, if need be”).Vote for date and time:
https://doodle.com/poll/h8wu773nbp6btks6
<https://doodle.com/poll/h8wu773nbp6btks6>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.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.Thank you for
your time,M. Eric IrrgangPeter M. Kasson*
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