[gmx-users] segmentation fault on trjconv with deshuf

[Lynne E. Bilston]

At 09:49 AM 14/06/2002 +0200, Anton Feenstra wrote:
>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.
This works if I want to extend the same run, but if I was doing an 
equilibration run and wanted to change the parameters, then I presume I 
have to use grompp/trjconv?

Thanks,

Lynne


________________________________________________________________________________
Lynne E. Bilston, PhD
Senior Scientist, Prince of Wales Medical Research Institute, and
Conjoint Associate Professor, Faculty of Medicine, University of New South 
Wales
Barker St, Randwick, NSW 2031 Australia
Tel: +61-2-9382-7924	Fax: +61-2-9382-2643
________________________________________________________________________________