[gmx-developers] grompp .mdp processing

[Mark Abraham]

Sander Pronk wrote:
> 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).

That looks good to me. I also generate my .mdp files with scripts, but 
this feature would enable me to avoid that.

> - allows multiple assignments of .mdp parameters, through overrides so 
> that the last assignment is the one that counts.

Doing so always and silently would be asking for trouble, however if 
they're only enabled with -m, and come with a note to the user when 
they've occurred, that should be useful in a few corner cases.

> 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.

Mark