[gmx-developers] GROMACS test sets

Mark Abraham Mark.Abraham at anu.edu.au
Sat May 7 00:41:22 CEST 2011

On 7/05/2011 5:11 AM, Shachi Katira wrote:
> Hi,
> I'm in the process of modifying some of the pull code for free energy 
> calculations along a particular order parameter. What kind of tests 
> can I run to ensure that I haven't broken grompp or mdrun? (The 
> GROMACS Installation page says the current test sets are broken.)

IIRC there is some kind of free-energy test in the set. Download it and 
see what the .mdp file is about. Otherwise, you'll have to make up a 
relevant short sim, run it with mdrun -reprod on the original and 
modified code.


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