FEP+ for GPCR

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2/25/2021 Ying Yang

Steps for setting up a FEP prediction for membrane protein

Workflow FEP.png


* Equilibration of complex structure (with confident binding pose) 


* Force field builder


* Flexible ligand alignment OR core constrain docking


* Create FEP maps


* write out the submission file; change host; submit on gimel5 via slurm