[gmx-developers] pbc_dx function

Erik Lindahl lindahl at cbr.su.se
Wed Oct 11 22:34:35 CEST 2006


On Oct 11, 2006, at 8:07 AM, Anton Feenstra wrote:

> FYI, file formats do not change between versions of Gromacs. The  
> *only* exception here is the .tpr, which is intended as 'one-time'  
> intermediate between the pre-processing (grompp) and MD engine  
> (mdrun). Nevertheless, since a great many versions, tpr files are  
> at least downward compatible (i.e., newer gromacs versions also  
> read old(er) tpr files).

It is actually even better than that! Sometime around 3.1 we moved  
the (fairly constant) interaction definitions to the beginning of the  
tpr file, while all input parameters (where new stuff is more common)  
goes at the end.

This means that for 99% of analysis programs you can even use an  
older gromacs version with newer tpr files! (although obviously you  
cannot run simulations since all parameters can't be recognized).



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