Add gmx link in base image and add commands to run

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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Add gmx link in base image and add commands to run #30

Closed giovannidoni closed 3 years ago

giovannidoni commented 3 years ago

Adding commands for full end2end test. The optimisation runs on the image build using itest/Dockerfile.test but takes too long. Added link to gromacs in base image