GSoC 2021 Project Idea

[Hannah Pollak]

Hi all,

I am really interested in contributing to MDAnalysis through a GSoC project. I am a PhD student in computational chemistry and have experience with using MDAnalysis and Python.
As a project, I would like to implement the possibility to calculate atom velocities for trajectories that only contain atomic positions.

I think that participating in GSoC is a great opportunity to learn about the workflow involved in adding functionalities and improving MDAnalysis.

Cheers,

Hannah

[ialibay]

Hi Hannah,

Welcome to MDAnalysis and GSoC.

To get you started, we recommend that you get familiar with MDAnalysis (see the blog post https://www.mdanalysis.org/2021/03/09/gsoc2021/ and the FAQ https://github.com/MDAnalysis/mdanalysis/wiki/GSoC-FAQ) and then work on an issue.

If possible, could you also provide us with your GitHub handle? This way we can consolidate any issues/PRs you contribute to with this introduction and any other interactions we have with you on the developers list.

We're also happy to talk projects. It seems that you have a specific idea in mind re: generating velocities. Would you be willing to go into more details about what you would be attempting to do?

Best regards,

Irfan

[Hannah Pollak]

Hi Irfan,

my handle on GitHub is hp115. I am happy to talk about how I was thinking of generating velocities. Would you be up for a call to discuss ideas?

Best wishes,

Hannah

[ialibay]

Hi Hannah,

> my handle on GitHub is hp115

Thanks!

>  Would you be up for a call to discuss ideas?

Unfortunately at the "GSoC applicants" stage we would like to keep all discussions  held publicly (i.e. though the mailing list).

If you'd be happy to share your thoughts here that'd be great. Alternatively it might also be easier for you to put together some thoughts in essentially a very rough draft of the GSOC proposal which we can then comment on?

P.S. We do have a discord server (see the FAQ) - however we want to keep that one for less formal / organised questions.

Best regards,

Irfan

[Hannah Pollak]

Hi Irfan,

This is the google doc of my proposal.

I know the submission deadline is already pretty close, so I hope you manage to find time to read through the document and leave me some feedback.

Best regards,

Hannah

[Hannah Pollak]

Hi Irfan,

Thank you for your feedback. Your remarks were very useful. I submitted an adapted version of the proposal in which I hope I was able to address the points you commented on.

Best regards,

Hannah