[gmx-users] about the traj modification

[Justin A. Lemkul]

zh.li wrote:
> Dear all,
> 
>  
> 
>      I want to remove the water molecules in the original traj file 
> (run.xtc) to save the space, so that I should use the command “trjconv”. 
> But I don’t know which sub-command I should use to realize that? Does 
> anyone here know how to do it?　Thank you very much.
> 

You'll need an index group that defines all non-solvent atoms (easily done with 
make_ndx).  Pass the index file to trjconv and simply choose your non-solvent 
group when prompted "Select group for output."

-Justin

>  
> 
> Zhenwei Li
> 

-- 
========================================

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

========================================