[CP2K-user] FES (graph) program

[Tianshu Jiang]

The unit is Hartree, you need to times it 628 if you want to convert it to 
unit kcal/mol.

在 2017年3月28日星期二 UTC+8上午4:45:15，Anthony Debellis写道：
>
> Dear Sirs,
> I am using the graph program to build the FES.  I have "colvar" and 
> "parvar" files generated with CPMD (attached) which I use as a test case 
> for the graph program.  I know from another program (Vreco) that the 
> minimum of my FES is ~ 94 kJ/mol.  When I run "graph" using the following 
> command:
>
> (to create a 1-d slice along CV 1, projected FES)
>
> ./graph.popt -cpmd -stride 50 -ndw 1 -ndim 2
>
> and plot the result, the plot looks qualitatively correct but the 
> magnitude of the minimum seems incorrect.
>
> What am I missing?  What are the energy units in fes.dat?  At which value 
> of CV 2 is the projected FES cut? (I assumed the value of CV2 at the 
> minimum of the 2-d FES)
>
> Please help!
>
> Anthony
>
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