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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
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Newer gromacs version than 2019 have a different tpr and are not supported? #47

Closed BartBruininks closed 6 months ago

BartBruininks commented 6 months ago

Hoi,

I run into an MDAnalysis error due to a non-supported tpr format. I understand the issue with the ever changing format. Therefore I was wondering if you have some ideas to work around this limitation?

I would really like to use your software, but 2019 is 5 years ago and I guess it would be cool if we are not locked into outdated software?

Love to hear your idea on this issue.

Cheers,

Bart

ValueError: Failed to construct topology from file 4-prod.tpr with parser <class 'MDAnalysis.topology.TPRParser.TPRParser'>. Error: Your tpx version is 133, which this parser does not support, yet

BartBruininks commented 6 months ago

I made a mistake in my virtualenvironments at work and I was using an outdated version of MDA which was directing me to outdated documentation. My bad.

Using the latest version of MDA (2.7) and using gromacs 2023.4 solves the problem described above.