[gmx-users] tpr files give stable run under v3.3, blows-up under v3.3.2

[Paul Rowntree]

> Greetings All; 
> snip 
> If all of the run information is in the tpr file, does this mean that 
> the mdrun codes are significantly different? 


It looks like it. You seem to be implying that your new 3.3.2 mdrun 
blows up run input files that worked with 3.3 mdrun. I've no idea what 
might have changed in the code to cause this, if this really is what is 
happening. 

Yes, that is exactly what I am seeing. 

> Should I expect to have similar levels of stability under different 
> versions of gromacs? 


Yes, unless you're using something that was improved or bug-fixed or 
(heaven forbid) bug-introduced. There's revision histories on the 
GROMACS website you might like to check against the details of your 
simulations. 
I see no changes related to what I am finding. 
> Are Gromacs v4 RPMs available? I did not see them on the website ... 


Yes, but they're not provided by the GROMACS team. Google finds them. 
Great ! Thank you Mark ! 


Prof. Paul Rowntree 
Dept. of Chemistry, University of Guelph 
(519) 824-4120 x58127 

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