[gmx-developers] rebuild the .traj file from .gro files

[Justin A. Lemkul]

Justin A. Lemkul wrote:
> 
> 
> Ana West wrote:
>> Hello,
>>
>> I ran a series of important simulations and I do not have my topol.tpr 
>> or traj.trr files anymore. I do however still have the confout.gro 
>> files for all the frames composing my trajectories. Is there a way for 
>> me to reconstruct my traj.trr files and the topol.tpr files from the  
>> confout.gro files and topol.top files?
>>
> 
> You can use trjconv to convert each .gro for every frame to a .trr 
> format, then concatenate them with trjcat.  This will not, however, 
> restore velocity information.  I also think that you will not have the 
> same precision as the original .trr file.
> 

Let me amend that - velocities will not be written, unless they are present in 
the .gro file to begin with.

-Justin

> As for the .tpr, just run grompp again.
> 
> -Justin
> 
>> Using gmxdump I learned of the type of information contained in a 
>> binary .tpr and .trr file. However, I do not seem to figure out how to 
>> convert the ASCII files to their corresponding binary files. Do you 
>> guys have any suggestions for me?
>>
>> Thank you,
>>
>> Ana
>>
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> 

-- 
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Justin A. Lemkul
Graduate Research Assistant
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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