[gmx-users] Spacing between Umbrella sampling

Justin Lemkul jalemkul at vt.edu
Tue Feb 4 14:49:38 CET 2014

On 2/3/14, 10:14 PM, Arunima Shilpi wrote:
> Hello sir
> Many many thanks for your suggestion. Here I generated the distances files
> using your tutorial for Umbrellla sampling (perl distances.pl).  The
> confiugration I have selected was done manually . These co-ordinates
> mentioned with spacing of 0.15nm was selected by looking at the summary if
> the distance file.

This only explains the interpretation of the output, not how you actually 
generated the configurations.  But like I said before, it's not really relevant. 
  You got the spacing you needed.  One should not be led to believe that any 
tutorial method or outcome should apply to all possible situations.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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