[gmx-users] trjcat: joining randomized PDB files

[Justin Lemkul]

On 5/9/13 9:50 AM, Anirban wrote:
>
> Thanks a lot Justin, for the reply.
> But with -settime for every file I have to interactively give arbitrary values.
> I have around 500 PDB files for one part of the trajectory and there are total
> 10 parts. So its very difficult to repeat this for around 5000 times. Is there
> any other option. trjcat reads the randomized PDB files serially, so can't it
> just concatenate the files in that order? Or am I missing something?
>

Interactive prompts like this are easy to use in scripts.

http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts

I have never tried with trjcat, but it seems to me that you can easily loop 
through any arbitrary set of numbers stored in a variable as the time value to 
be passed to trjcat.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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