[gmx-developers] grompp .mdp processing

Sander Pronk pronk at cbr.su.se
Sun Feb 22 22:12:20 CET 2009

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  
- 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.


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