[gmx-developers] restarting from checkpoint--option to append to output files?
feenstra at few.vu.nl
Wed Apr 23 09:47:41 CEST 2008
Daniel Larsson wrote:
> Another thing that also was mentioned during the workshop and that I
> would love to have is the possibility to feed the analysis tools with a
> set of trajectory and/or energy files from a continued simulation
> without having to concatenate them first.
> The two main reasons would be that it is always good to keep the
> original files to minimize the risk of human errors and the other would
> be that long trajectories might result in very large files that are
> awkward to handle.
There already is a 'multiple file' type for the file options, where you
could do something like '-f 1.xtc 2.xtc 3.xtc' or '-f 1.xtc -o out.xvg
-f 2.xtc'. It is currently probably only used by trjcat and eneconv, but
it should be straightforward to use it in other tools. We'd need library
functions to handle multiple inputs as well, currently, IIRC, trjcat and
eneconv handle this internally.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | IBIVU/Bioinformatics - Free University Amsterdam |
|( | )| | | De Boelelaan 1083A - 1081 HV Amsterdam - Netherlands |
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| | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/ |
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