[gmx-developers] -dhdl flag in gmx energy obsolete?
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:
> 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.
More information about the gromacs.org_gmx-developers