[gmx-developers] grompp .mdp processing

hessb at mpip-mainz.mpg.de hessb at mpip-mainz.mpg.de
Sun Feb 22 22:29:15 CET 2009


I would never use includes and defines (I use scripts
to produce mdp files)
and it slightly complicates the mdp file reading,
but it might be useful. So I'll leave this decision
up to others.

I don't agree with allowing multiple assignments,
unless this is by default turned off in grompp and
you can turn it on with a grompp option, or maybe a first
mdp option.
It can happen very easily that you accidentally add
an option that was already this. The current check for
double options has detected this for me several times.


> Hi everybody,
> I've made some changes to grompp (not committed yet) that:
> - will allow the use of cpp-style #include and #define in .mdp files
> (useful for setting up multiple similar simulations, but also for
> tutorials).
> - allows multiple assignments of .mdp parameters, through overrides so
> that the last assignment is the one that counts.
> Together, I feel this makes .mdp files a bit more useful in production
> work and for tutorials/teaching (by using .mdp files with sane
> defaults that can be included in very short .mdp files that contain
> the settings for the topic at hand) and make scripting easier.
> It should not break anybody's existing parameter files, but I think I
> should give a heads up before I commit to cvs.
> Sander
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