[gmx-users] Wrong profile obtained in umbrella sampling tutorial

Justin Lemkul jalemkul at vt.edu
Tue Nov 18 20:14:41 CET 2014

On 11/18/14 10:58 AM, Victor Rosas Garcia wrote:
> Hello everybody,
> I have followed Justin Lemkul's tutorial on umbrella sampling, but
> when I do the data analysis, my energy profile looks wrong.
> Please see the profile:
> https://uanledu-my.sharepoint.com/personal/victor_rosasgr_uanl_edu_mx/Documents/Shared%20with%20Everyone/profile.png
> and the histogram:
> https://uanledu-my.sharepoint.com/personal/victor_rosasgr_uanl_edu_mx/Documents/Shared%20with%20Everyone/histo.png
> I would be grateful on any pointers about how to start diagnosing what
> is wrong.  I am using Gromacs 4.5.4 under linux.

Please post your images somewhere public that does not require Office365 

Note that the tutorial will not *exactly* reproduce the PMF profile, since I 
used a slightly different window setup to produce it (described in the paper 
referenced in the tutorial).



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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