[gmx-developers] -dhdl flag in gmx energy obsolete?

[David van der Spoel]

On 05/01/17 11:59, Berk Hess wrote:
> We anyhow want the edr storage, since that uses an order of magnitude
> less space.
>
Ok, then I will try to generate a test case for this code too.

> Berk
>
> On 2017-01-04 16:56, Michael R Shirts wrote:
>> The reason the mechanism of storing the information necessary for
>> recreating the .dhdl file in the .edr file was introduced was, I
>> believe, to move away from having a separate dhdl.xvg file, and
>> instead have that data stored in the .edr like the other energy data.
>>
>> It does seem a bit redundant to have two ways of storing and
>> regenerating that information, but if we had to pick one, it would
>> presumably be the .edr file to match the other methods.
>>
>> Best,
>> ~~~~~~~~~~~~~~~~
>> Michael Shirts
>> Associate Professor
>> michael.shirts at colorado.edu
>> http://www.colorado.edu/lab/shirtsgroup/
>> Phone: (303) 735-7860
>> Office: JSCBB C123
>> Department of Chemical and Biological Engineering
>> University of Colorado Boulder
>>
>> On 1/3/17, 6:37 AM,
>> "gromacs.org_gmx-developers-bounces at maillist.sys.kth.se on behalf of
>> Berk Hess" <gromacs.org_gmx-developers-bounces at maillist.sys.kth.se on
>> behalf of hess at kth.se> wrote:
>>
>>      Hi,
>>           I would think this is quite useful if you want to process
>> dH/dl data
>>      with something else than gmx energy, e.g. python scripts for MBAR.
>>           Cheers,
>>           Berk
>>           On 2016-12-29 11:16, David van der Spoel wrote:
>>      > Hi,
>>      >
>>      > I am trying to find out if anyone uses the gmx energy -dhdl code
>>      > pathway. The information is (typically?) read by gmx bar, but gmx
>>      > energy has code to deal with this too. I could not find any
>> queries on
>>      > the mailing list, which suggests no one uses this.
>>      >
>>      > The reason I am asking is that in my energy file analysis patch
>>      > https://gerrit.gromacs.org/#/c/4310/ I preserved the code but
>> there is
>>      > no testing yet. Alternative to throwing out the code would be if
>>      > someone could provide/suggest a test set.
>>      >
>>      > Cheers,
>>           --
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>>
>


-- 
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