[gmx-users] some thoughts on gmx wham

Alex nedomacho at gmail.com
Wed May 2 04:25:36 CEST 2018

That would be quite useful. We're in the middle of a rather heated 
argument regarding the results produced by WHAM, depending on how it is 
set up in terms of the cylinder radius, as well as the spacing between 
configs. I was actually hoping you could look at our (rather brief, I 
can promise that) manuscript and tell me if you believe one particular 
set of data. We did read the WHAM paper up and down, but this does not 
really remove the subject of our argument here. But please feel free to 
say no, as this is far beyond the usual advice you provide here and I 
absolutely do not want to impose. On the other hand, you may find the 
subject extremely fun.


> Thanks, I'll keep this in mind. The updates to the tutorials won't 
> necessarily involve anything "new" but rather necessary revisions and 
> a corresponding paper that delves more deeply into the theory and 
> algorithms behind everything, not just a "do this, get this" kind of 
> thing.
> -Justin

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