[gmx-users] Wrong profile obtained in umbrella sampling tutorial
Victor Rosas Garcia
rosas.victor at gmail.com
Tue Nov 18 21:23:22 CET 2014
Sorry about that Office messup.
These are the new links:
I understand that the profile may not look exactly the same between
different runs, but I do think the difference is large enough to think
something is amiss.
2014-11-18 13:14 GMT-06:00 Justin Lemkul <jalemkul at vt.edu>:
> 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:
>> and the histogram:
>> 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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