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

Berk Hess hess at kth.se
Tue Jan 3 14:37:41 CET 2017


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.



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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