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

Justin A. Lemkul jalemkul at vt.edu
Tue May 18 13:06:30 CEST 2010

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.



> Regards,
> Anirban


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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