[gmx-developers] Energy analysis
Shirts, Michael R. (mrs5pt)
mrs5pt at eservices.virginia.edu
Wed May 7 17:31:32 CEST 2014
>- the free energy estimate code
>or whether I can drop those?
So I would vote for not dropping them.
Berk, by using the free energy estimate code, do you mean g_bar, or the
single pass free energy estimate described on page 274 (D.31) of the
manual (Actually, looking at 4.5.6 of the manual). Just to clarify.
Eventually, it seems like there should be one process (either single pass,
or g_bar, but not both). Actually, it would be best to put it in an MBAR
context, but that's on me . . .
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