[gmx-users] Running the batch command

Justin A. Lemkul jalemkul at vt.edu
Thu Sep 22 22:13:50 CEST 2011

aiswarya.pawar at gmail.com wrote:
> Hi users,
> Am using g_mindist to calculate the distances. Now I have to calculate for each atom ie around 1000atoms. If I try running this command in a shell script, how would designate the index file, ie my index file has protein atoms and water atoms, and have to find distance between one protein atom to all the water atoms.
> How would be the flow of the script.




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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