[gmx-users] Thesis developed software; which Open-source License?

[Henry Wittler]

Greetings comrades. This question may be somewhat redundant, so dont expect
reply to every aspect, may ask at RG also. However if anyone have more or
less insight, please reply.

My thesis has calculation software that are built upon partly innovative
and partly basic calculation/plotting/graphing software based upon
"VMD/tcl” coding, GROMACS (GMX) and Python/MatplotlibScipy/Numpy (etc).
The solvated protein data (chap. 6 of thesis) are obtained from GMX
simulations, moreover the analysis data by VMD/tcl etc.

I have uploaded so far just part of the code (for chap. 4.1) I intend to
upload code from whole thesis to github link
https://wittler-github.github.io/A_MD_Analysis_of_Insulin/
The following thesis link(downloadable) contains the calculated data along
with the graphs.

http://hdl.handle.net/1959.9/568798  (
https://www.researchgate.net/project/A-Molecular-Dynamics-Analysis-of-Insulin)


I mainly want to share the novel GMX simulated data and tools I’ve
developed from the above-mentioned softwares, that are described in my
thesis. I do not expect to contribute to GMX directly from this repository,
possibly via other created repository if so.

Currently I have applied the BSD-3 clause version, which I understand to be
the most relevant and simple to use. Choice is not set-in stone it appears,
however if changing I understand one need to notify everyone that has taken
part of, or are using the code.
The BSD-3 do appears to be one of the most popular for open-source code and
compatible between different softwares. I thought of using LGPL2 since GMX
uses that, however BSD-3 does appear more simple to understand. The only
innovative scripts including GMX are just linux bash/automatic scripts that
make the simulation of replicas straightforward. Can I share these script
under the BSD-3 license, even though technically they are modified scripts
using standard gmx commands (not altering the original gmx software
v.5.0.4)? Can I share some of the GMX code (parameter files etc) and some
of the original GMX simulated solvated protein data (in addition to data
calculated/graphed by matplotlib etc), at my github repository with no
issues between BSD-3 license and LGPL2?

The other python, and VMD/tcl softwares I do not see any issue with. Are
there any clash with these above-mentioned softwares to be aware of?

Any other insights anyone else has here about open-source licensing when
distributing code?

*Kind regards,*

*Dr. Henry P.A. Wittler*

*Department of Chemistry and Physics, LIMS, La Trobe University,
MelbourneWorking in Ludvika, Sweden*
*Skype: henry.wittler*
Researchgate & Linkedin
linkedin.com/in/henry-per-andreas-wittler-b03256191
<https://www.linkedin.com/in/henry-per-andreas-wittler-b03256191>