[gmx-users] umbrella sample Question
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.
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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