have you looked carefully at your distance vs time plots, BEFORE you
feed them to wham?
Make sure that your distances are actually close to the distance you
requested in your restraint files.
Adrian
On 2/28/12 10:28 AM, Sampson C.M. wrote:
> Hello,
>
>
>
> I am trying to use Umbrella sampling with WHAM to generate a 2D PMF. If I use 1 constraint the PMF comes out looking reasonable, as soon as I add anymore restraints I get strange results, e.g. straight lines or harmonic shaped curves
>
>
>
> Is it possible to use multiple constraints to generate a 2D PMF?
>
>
>
> Thanks
>
>
>
> Chris
>
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--
Dr. Adrian E. Roitberg
Professor
Quantum Theory Project, Department of Chemistry
University of Florida
roitberg.ufl.edu
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Received on Tue Feb 28 2012 - 08:00:02 PST
