[gmx-users] obtaining information from trj file

Erik Lindahl lindahl at cbr.su.se
Thu Jun 21 19:49:29 CEST 2007


g_traj is probably a better alternative - that tool will write a .xvg  
file with separate fields for x,y,z coordinates!



On Jun 21, 2007, at 3:16 PM, Mark Abraham wrote:

> Dave Segala wrote:
>> Dear All,
>> I have complete my MD run and have produced a .trj file which you  
>> know
>> contains all atom x, v and f for each time step. I know that I can  
>> view
>> this file using gmxdump. Is there a way to actaully get these  
>> values using
>> matlab, C, C++, or even excel to use them?
> No these are proprietary and protected by DRM. Only GROMACS tools  
> can get the values :-P
> Redirecting the output gmxdump to a text file and slurping that up  
> is the easiest way, although probably the least elegant.
> Mark
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