[gmx-users] umbrella sample Question

Justin Lemkul jalemkul at vt.edu
Sun Aug 20 00:13:34 CEST 2017

On 8/18/17 10:28 PM, yujie liu wrote:
> Thanks Justin,
> What do you means? I have carried out gmx distance to calculate the COM distance between two groups one by one through the previous confxxx.gro by myself, however I never met some fail or warnings. Finally, it seems that I can calculate the distance from all confxxx.gro as well as  your script and just didn’t extract the distance value completely to a text. Can I use a fast method to extract these value?

That's what my script intends to do.  Nothing I have on hand reproduces a 
problem, but clearly something is up with the parsing.  You'll either have to 
diagnose what's going on with my script or write your own.



Justin A. Lemkul, Ph.D.
Assistant Professor
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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