[gmx-users] Distances calculation in umbrella sampling

Justin Lemkul jalemkul at vt.edu
Thu Nov 30 14:06:39 CET 2017

On 11/30/17 4:04 AM, Rose wrote:
> Till nowi think the only solution is to use gmx distance for each conf.gro files.then use perl script.
> don't forget to delete gmx distance line from script.

Or run one instance of gmx distance manually to understand how to 
properly use it, diagnose any problems in your selection, etc. and fix 
the script. There's no reason to reinvent the wheel, just modify the 
script properly to suit your needs.



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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