This seems like it should be pretty obvious, but I have missed it completely!
What are the units for the height and width (sigma) of the gaussian bias potentials used during a METAD (metadynamics) simulation? I have coupled PLUMED to Gromacs.
I am using 0.3 and 0.2, respectively. Part of the manual specifically states that they are in kJoule/mol. How does this equate to a physical size? I have specifically been asked by a reviewer to convert this into a specific size, and given that I am looking at a distance based reaction coordinate I assume it's going to be a width of nm/A and a height of kJ/mol?!
Thanks
For height or sigma? The height is defined as kJ/mol, but there is no mention of sigma (width).
The unit of width will be the unit of a collective variable. for example, If we use dihedral as a CV, the unit for width will be radians.
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