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Wrong expression for TI energy derivative #55

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jhenin opened this issue Dec 4, 2024 · 0 comments · May be fixed by #56
Open

Wrong expression for TI energy derivative #55

jhenin opened this issue Dec 4, 2024 · 0 comments · May be fixed by #56
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jhenin commented Dec 4, 2024

safep/safep/TI.py

Line 82 in 38f5750

kL = HW['FC']+dla*dk

In practice this has worked so far because in RFEP, HW['FC'] is always 0. This was harder to spot because the derivative of kL wrt lambda was also named kL.

The newer framework with the decoupling keyword clarifies this.
@jhenin jhenin added the bug Something isn't working label Dec 4, 2024
@jhenin jhenin self-assigned this Dec 4, 2024
@jhenin jhenin linked a pull request Dec 4, 2024 that will close this issue
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Automate restraint free energy calculation from Colvars output files BranniganLab/safep
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