[gmx-users] Distances calculation in umbrella sampling
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.
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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