[gmx-developers] Remove features from gmx energy -fediff and -dhdl
Shirts, Michael R. (mrs5pt)
mrs5pt at eservices.virginia.edu
Mon Oct 5 22:08:22 CEST 2015
>Correct, -odh. Sorry about the mixup.
>So this is useful?
>In that case I can fix it up and make it work.
There is a bit of redundancy there. There are two ways to run free energy
calculations -- put the data to a plaintext file, and put it into the
.edr. -odh is necessary to put it into the edr. If the information is
already being put into the .edr, it's probably worth it to retain the
ability to take it back out - otherwise, there's a lot of complexity being
carried around in the .edr with no usage. It is lower storage to put the
information in the .edr. The information does need to be in the .edr for
gbar to work right now.
>Indeed -fee. This is not something we want to encourage ("The free
>energy difference was computed using GROMACS.").
Yes, kill it with fire.
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
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