[gmx-users] Re: Re: Re: Re: Re: umbrella potential

Justin A. Lemkul jalemkul at vt.edu
Mon Sep 28 04:08:33 CEST 2009

Stefan Hoorman wrote:

> Ok. The histogram is the actual result. As I said, my windows are all 
> there, all the reaction coordinates I mentioned before are there to be 
> analysed and in the correct order, but the result comes always the same 
> way. This histogram is the actual result.

Then all your sampling is occurring in one window.  That's your problem.  I 
don't know how you're generating your inputs for the different windows, but 
likely something is going wrong there.

> I will try pulling in only one direction then. Should have the results 
> in a few days.

Probably won't make a difference.  The problem more likely lies in what I've 
described above.


> 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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