[gmx-users] Selecting groups for analysis in batch submission
reach.anirban.ghosh at gmail.com
Tue May 18 13:25:51 CEST 2010
Thanks a lot Justin.
On Tue, May 18, 2010 at 4:36 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> 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.
> 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
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