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

Anirban Ghosh reach.anirban.ghosh at gmail.com
Tue May 18 12:59:00 CEST 2010


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.


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