[gmx-users] segmentation fault on trjconv with deshuf

[Anton Feenstra]

Lynne E. Bilston wrote:

> Hi all,
> 
> I've used the -shuffle -sort options for a longish run (1ns), and now I 
> want to continue the run from that endpoint. Of course, grompp 
> complaints about the atom names not matching due to the shuffling/sorting.
[...snip...]

> Any ideas - either on how to continue my run or the core dump in trjconv?


Continuing is simple: don't use trjconv/grompp, but tpbconv in stead.
It will read your .trr (shuffled) and .tpr (shuffled) and writes a new
.tpr (also shuffled) which you can feed to mdrun. Note, that tpbconv by
default does not modify the original 'ending time' of the run, so you
will probably need to use the -extend or -until options.


-- 
Groetjes,

Anton
  ________ ____________________________________________________________
|        | Anton Feenstra                                             |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam     |
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