[gmx-developers] regression tests - git failing?

Ran Friedman r.friedman at bioc.uzh.ch
Fri Aug 7 10:26:14 CEST 2009

Just two comments -

I know it's less robust, but I guess most users need to make sure that
simulations work at constant pressure and temperature, and think that
the tests should deal with this.

Also, people may use test input files as templates - especially for
simulations which are not covered by the tutorials.

> OK, I can do that.
> 1) Generate reference data with 3.3.3 with .mdp options that 4.x can
> reproduce, i.e. largely without T-coupling and with suitable grid
> search options.
> 2) Generate a v-rescaling test with 4.0.5, and note that failure will
> be expected if testing with 3.3.x
> Any other gotchas?
> Mark
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