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cg_nanome
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Original Post (Thread Starter)
#38383 12/07/2021 4:52 PM
by cg_nanome
cg_nanome
We're working on a GROMACS integration and would like to be able to support FEP files types. Does anyone have an FEP output file they would be willing to share for testing purposes only? (It will not be published or used in any other way). Thanks.
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#38390 Dec 13th a 02:58 PM
by rmv
rmv
There are at least 3 different implementations for free energy perturbation in CHARMM, with different output. To the best of my knowledge, no one with expertise in any of them is a regular contributor to these forums.
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