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Add equilibration step to RBFE protocol or "equilibration pre-processing" #1081

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IAlibay opened this issue Jan 16, 2025 · 0 comments

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IAlibay commented Jan 16, 2025

From @hannahbaumann

We should try to do an extra equilibration for our RFE protocols.

We could run a standard equilibration on the system after creating the HTF (could just add it as a step ~

openfe/openfe/protocols/openmm_rfe/equil_rfe_methods.py

Line 964 in 915d110

and then update the positions in the HTF object).

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