We are doing a big move to python in a new software that will sooner or later appear on gpugrid.

https://www.htmd.org/htmd/landing.html

I am wondering if there are people willing to help us on coding on top of just crunching. At the moment the code is Matlab but we are converting it to python, so expect to see the same things but in python.

This is just an expression of interest, then we see how to do it.

gdf

Hi Gianni,
This article may interest you, I think, unless thou hast already aware :)
Open, Reproducible Computational Chemistry with Python and CUDA

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[CSF] Thomas H.V. Dupont
Founder of the team CRUNCHERS SANS FRONTIERES 2.0
www.crunchersansfrontieres