[gmx-users] how to select option for genion command automatically?

Justin A. Lemkul jalemkul at vt.edu
Tue Nov 15 04:43:57 CET 2011



Liu, Liang wrote:
> I am wondering if there is a flag to make the command select SOL 
> automatically instead of pressing some number each time? I have 
> thousands of structures, it is really time-consuming to select one by one.
> 

Yes, there is:

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

-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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