[gmx-users] Selecting groups for analysis in batch submission

[Justin A. Lemkul]

Anirban Ghosh wrote:
> 
> Hi ALL,
> 
> I want to calculate the distance between a number of atom pairs using 
> g_dist. For this I want to submit the job through a submission script so 
> that g_dist calculates the distances for all the pairs one after the 
> other. But I need to select the two groups from an index file. How can I 
> give this selection of groups in the script, instead of interactively? 
> Any suggestion is welcome.
> 

http://www.gromacs.org/Documentation/How-tos/Making_Commands_Non-Interactive

-Justin

> Regards,
> 
> Anirban
> 

-- 
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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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