Vreco_CPMD

Get the code here.

Description

This program is useful for reconstructing the free energy surface from a metadynamics simulation using CPMD. There is no limitation on the number of collective variables (CV) the program can handle. For runs with 1 (2) CVs, the 2D (3D) reconstructed free energy surfaces, can be viewed in GNUPLOT or OpenDX. For a 3 CV case, it is possible to print the 4D free energy surface in a cube file format (for e.g., then using VMD/OpenDX to visualize). See the example directory for examples to plot and visualize the data.

Important to note that, $F(s)$ , the free energy in collective variable space, is printed, where

$$F(s) = - SUM\_t\times V(t,s).$$

Here $V$ is the biasing potential added at time $t$ in the collective variable space $s$.