[gmx-users] selecting atoms---MD analysis

[Justin A. Lemkul]

Mr Bernard Ramos wrote:
> Hi everyone!
>  
> I have already have the MD data, I need to select certain 
> atoms/residues with their XYZ coordinates in each time frame. I have 
> problems in using the g_select if this is the proper tool to use for 
> this. Thanks.
> 

g_select allows you to create dynamic indices, but the other analysis tools 
cannot yet make full use of the resulting index files.  If the information you 
wish to extract is for a fixed set of atoms/residues, then use make_ndx and 
extract the desired coordinate information with g_traj.  If this is not the 
case, then please provide additional details of what you wish to do and what 
exactly isn't working.

-Justin

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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