Add more folding@home simulation data for covid systems

MolSSI / covid

MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store

https://covid.molssi.org

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Add more folding@home simulation data for covid systems #234

Closed zhang-ivy closed 3 years ago

zhang-ivy commented 3 years ago

Description

Adding yamls for structural, model, and simulation data for 5 RBD related systems:

apo RBD without glycosylation (17313)
apo RBD with glycosylation (17314)
RBD:ACE2 with N501Y mutation (17344)
RBD:S309 with P337A mutation (17342)
RBD:S309 with P337L mutation (17343)

Simulation data was generated using Folding@home.

This PR also updates the yamls for some existing Folding@home covid data.

Status

[x] YAML file for each piece of data
[x] Ready to go

zhang-ivy commented 3 years ago

@sukritsingh and @jchodera : if this looks good to you, I'll ask Levi to merge!

sukritsingh commented 3 years ago

I went through the YAML files and specifically looked at the aws commands provided and they all worked for me - so this all looks good to me! Thanks!

zhang-ivy commented 3 years ago

@Lnaden : Could you review/merge this?