Oliver Beckstein

We used GromacsWrapper for the [MDPOW](https://github.com/Becksteinlab/MDPOW) workflow in 1. O. Beckstein, A. Fourrier, and B. I. Iorga. Prediction of hydration free energies for the SAMPL4 diverse set of compounds using...

@dotsdl did you use GW for any of your published papers? Or only for [mdworks](https://github.com/Becksteinlab/mdworks)?

For checking if input is legal: run `gromacs.grompp()` with an empty `empty.mdp` and then parse the resulting default `mdout.mdp` for all parameters that are legal with this version of Gromacs....

The more coverage the more Unicode issues raise their head.... So yes, more tests would be super! -- Oliver Beckstein email: [email protected] > Am Aug 11, 2018 um 13:43 schrieb...

@pslacerda @jandom @kain88-de @dotsdl @whitead @richardjgowers @ianmkenney @AndySomogyi @PicoCentauri @mohebifar – thank you for contributing to GromacsWrapper. I'd like to write a short [Journal of Open Source Software](http://joss.theoj.org/) paper. *If...

> If you have Telegram would be nice to chat there (I can create a group) and my email is the one I sign the commits. I think we can...

I opened PR #158 with a stub for the paper. Please add your author meta data. I assume that you can leave anything empty that you do not want to...

Anyone else who wants to be an author on the paper should just announce it in this thread – there's no cut-off until it is submitted.

@pslacerda was concerned about the suitability of a "thin wrapper" for JOSS. I stated my opinion https://github.com/Becksteinlab/GromacsWrapper/issues/159#issuecomment-414742062 but will repeat it here as it fits better in this thread: >...

> Am I reading this correctly that the paper should only about 1000 words? Yes! The reviewers will also look at documentation, try to install it, try to run a...