[gmx-users] umbrella sample Question

[Justin Lemkul]

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

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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