[gmx-users] about PMF calculation

[Xavier Periole]

On Mon, 3 Nov 2008 05:25:38 -0800 (PST)
  chiloo Laohpongspaisan <chiloo77 at yahoo.com> wrote:
> Dear all,
> 
>  
> 
> I'd like to ask about the calculation of potential of mean force.
> 
> Is it possible to calculate PMF from trajectory? Or do we need to apply 
>"pull code" or "free energy code" before MD running?
If you have complete sampling you can get the PMF from the histogram
along your reaction coordinate.
> 
>  
> 
> Regards,
> 
> Chiloo
> 
>  Other Mails:
> chiloo7 at hotmail.com
> chiloo777 at gmail.com
> lchitt at kku.ac.th 
> 
> 
>      

-----------------------------------------------------
XAvier Periole - PhD

- Molecular Dynamics Group -
NMR and Computation
University of Groningen
The Netherlands
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