Hi all,
What is the best way to draw a FES diagram for a metadynamics simulation with 3 CVs?
I know that it is still possible to draw 2D FES diagram with two CVs and project the Free energy accordingly.
p.s. I am using CP2K and Plumed2.7 in my simulation.
Probably a density volume, such as
https://i.stack.imgur.com/V9Nsa.png
Depending on your system, the volume can be easy or hard to read. Maybe taking the slices of it, which results in regular FES diagram, would be useful to illustrate things.
Sun Tiedong
Thank you seems reasonable.
Which tool could produce such density volume graph?
Sayyed Jalil Mahdizadeh
VMD can do this with GAUSSIAN .cube file.
http://www.ks.uiuc.edu/Training/Tutorials/cpmd-vmd.pdf
I'm sure many other softwares can do the same job (for example, in CFD).
ParaView seems one of them.
https://discourse.paraview.org/t/volume-rendering-of-scalar-field-with-selective-opacity/329
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