[gmx-developers] pbc_dx function

[Anton Feenstra]

chris.neale at utoronto.ca wrote:
> Assuming the .gro file format has not changed since your version of 
> gromacs:
> 
> 1. gromacs3.x/trjconv -f orig.xtc -o orig.gro
> 2. gromacs3.x/trjconv -f orig.gro -o orig_single.gro -b 0 -e 10.1 (or 
> whatever to get a single frame)
> 3. gromacs1.x/grompp -f orig_single.gro -o new.tpr
> 4. gromacs1.x/trjconv -f orig.gro -o new.xtc
> 
> I have never done this myself, but it should work and require only that 
> the .gro format is consistent betewwn version. If the gro format 
> differs, you could probably write a script to reformat the orig.gro 
> trajectory.

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).


-- 
Groetjes,

Anton

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|  _   _  ___,| K. Anton Feenstra                                     |
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