[gmx-users] PROTEIN FOLDING
jalemkul at vt.edu
Thu Dec 28 14:34:43 CET 2017
On 12/28/17 8:33 AM, Neha Gupta wrote:
> I tried this one
> gmx trjconv -s prd.tpr -f trajwhole.xtc -pbc cluster -o trajclust.xtc -n
> This asks me to select a group fro clustering and then select a group for
> What should I select first and then next?
Clustering isn't relevant. Your situation is much simpler than it's
being made out to be.
1. Make molecules whole
2. Remove jumps
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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