[gmx-users] Range of block lengths in gmx energy error estimate only gives one value
David van der Spoel
spoel at xray.bmc.uu.se
Wed Dec 16 17:46:36 CET 2015
On 16/12/15 15:58, Barnett, James W wrote:
> Good morning,
> With gmx energy one can specify a range of block lengths to use for the error
> estimate using "-nbmin" and "-nbmax". When I specify a range I still only get
> one estimate. I would have expected a different estimate for each block length
> in the range to be printed to the screen. I'm not understanding what value is
> being printed in this case of specifying the range. If someone can give some
> insight, that would be helpful.
This could well be a missing feature. I'm working on a patch for more
solid energy analysis, https://gerrit.gromacs.org/#/c/4310/
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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