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rinikerlab / reeds

This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
https://rinikerlab.github.io/reeds/
MIT License
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SSM approach not working on eoff rebalance branch #59

Closed SalomeRonja closed 3 years ago

SalomeRonja commented 3 years ago

I just noticed that for my newest simulations using the eoff rebalancing branch #51 , the ssm approach was not working (i.e. not multiple replicas with s = 1 added for parameter optimization).

I'm currently investigating if the problem is related to my input scripts/setup. @epbarros @candidechamp @SchroederB if you're currently running simulations on the eoff rebalancing branch with SSM turned on it would be great if you could let me know if you're also experiencing this issue. Thanks a lot!

SalomeRonja commented 3 years ago

Seems I made a mistake in my analysis script preparation, all good :)