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.
-Justin
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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