[gmx-developers] Index for dipole stuff

[Erik Lindahl]

Justin MacCallum wrote:

> Hi,
>
> Can we give the index supplied for dipole stuff a command line option?
> Right now line 316 of md.c opens the pull index file that is specified
> with -pn.

Sure, since I guess they might be used independently of each other in a
run?

We should probably come up with a separate option for the dipole stuff...
David, Berk - opinions?

Another problem is that the number of file options to mdrun is getting
too large... with this one there will be 22 different input and output
files, most of which are not of any interest in a typical run. If we skip
grompp in the future and implement a couple of other 'cool things' we'll
probably end up with 30-40 file options...


Maybe we should try to redesign the options part with some kind of module
flags? By default we'd only have the generic input/output, and when you
give a flag like -pull you would enable all the pull options too (and
mdrun -pull -h would give you help for them).

This way we would have 6 files (topology, trajectories, log, energy and
output coordinates) by default, and a couple of flags for additional
packages, e.g.:

-pull
-free_energy
-ed_sampling
-general_coupling
-normal_modes
-parallel        (if we need input/output files for load balancing and
decomposition setup)


But, in the meantime we can just add another index option ;-)


Cheers,

Erik