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pablo-arantes / making-it-rain

Cloud-based molecular simulations for everyone
MIT License
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GROMACS with ligand #86

Closed Eliel83 closed 7 months ago

Eliel83 commented 7 months ago

is posible fix the COLAB to run molecular dynamics Protein-ligand in GROMACS?

pablo-arantes commented 7 months ago

Hi @Eliel83,

As we said in the paper, the idea of Making it Rain is "highlight the usage of a cloud-computing". Our notebooks are using OpenMM engine to run the molecular dynamics simulations. One suggestion is installing Gromacs on Google Colab and run your simulations there. Follow a video where they have shown how to install and run Gromacs on Colab: https://www.youtube.com/watch?v=HDlO13gvgsY&ab_channel=SelfStudy

I hope it helps.

Thank you.

Best,

Pablo