[gmx-users] umbrella potential

Justin A. Lemkul jalemkul at vt.edu
Mon Sep 21 02:28:02 CEST 2009

Stefan Hoorman wrote:
> I have performed a series of umbrella sampling simulations in order to 
> do a WHAM analysis. The profile.xvg file I obtain is a continuous 
> descending line along my distance axis. There is no increase in energy 
> after my two structures separate. Perhaps I am doing something wrong.

Sounds like it, but there's no way anyone on this list will know that unless you 
describe your system in greater detail - how you generated the starting 
configurations, how many windows you used and what distances that corresponds 
to, the pull parameters you've specified in your .mdp file, and anything else 
that might be pertinent.


> Thank you
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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