added -maxwarn to macros.xml and made the respective changes to minim.xml and sim.xml

[thepineapplepirate]

This will allow users to set a limit on warnings, thus preventing a fatal error that would stop the simulation. The command is "-maxwarn n", with n being the number of permissible warnings. The default value for n is 0, which results in the command line running as if "-maxwarn n" had never been used. GROMACS will sometimes give warnings that may not necessarily represent a severe problem; one could still get realistic and useful data.

[bgruening]

Cool thanks @thepineapplepirate!

[simonbray]

Thanks for the contribution @thepineapplepirate!

I'm a little bit concerned about this option being used in a sensible way. Not all our users are that experienced with MD and misusing this option could be very tempting if you are confronted with an error you don't understand.

Maybe we can add something like 'Do not use unless you know what you are doing.' to the help text? We could also hide it in the 'custom' part of the conditional so it is only usable by users who are at least competent enough to write their own MDP files.

[thepineapplepirate]

@simonbray, that's a valid point. I will add a disclaimer to the tool's help note. Thanks!

[simonbray]

thanks again @thepineapplepirate!