FES (graph) program

Anthony Debellis adebe... at gmail.com
Mon Mar 27 22:45:15 CEST 2017


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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