search

GMPavanLab / Swarm-CG

Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization
https://pubs.acs.org/doi/10.1021/acsomega.0c05469
MIT License
42 stars 10 forks source link

Runner #20

Closed giovannidoni closed 3 years ago

giovannidoni commented 3 years ago

WIP: needs to add teesting but you can see a bit the work that I did. It is by no mean perfet and maybe it is even adding uncessary complexity but I think allow a fair bit of testing possiblities and error messages.

I am opening a draft pr for the time being.

giovannidoni commented 3 years ago

@CharlyEmpereurmot the only thing I am missing is the path stucture of files

giovannidoni commented 3 years ago

@CharlyEmpereurmot it looks like it is working but I am not 100% sure. I might need some feedback from you as to whether this is going in a direction that you like. I added some test which I have implemented to see whether things were running as intended (instead of running directly on the cluster). Looking forward for your comments.