[gmx-users] Free energy calculations with BAR and TI

Ignacio Fernández Galván jellby at yahoo.com
Sun Nov 4 19:25:09 CET 2012

--- On Fri, 2/11/12, Tom Kirchner <tom.kirchner at strath.ac.uk> wrote:

> Actually, this is a known problem. You should find the
> description and 
> solution in the archive. I had the same problem, so this may
> make your 
> search more easy :)

Thank you, it's good to know I'm not doing something wrong. Indeed, changing 298.15 to 298 in the .xvg files fixed it, and the effect on the result is smaller than the statistical error, I bet.

Could anyone comment on my other question (whether the BAR simulations can be used for standard TI)?


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