Scaled collective-variable algorithm

Trosset J-Y, Scheraga HA (1999) Flexible docking simulations scaled collective variable Monte Carlo minimization approach using Bezier splines, and comparison with a standard Monte Carlo algorithm. J Comp Chem 20 244-252... 

Simulations Scaled Collective Variable Monte Carlo Minimization Approach Using Bezier Splines, and Comparison with a Standard Monte Carlo Algorithm. 

Keywords Ab initio molecular dynamics simulations Always stable predictor-corrector algorithm Associated liquids Basis set Bom-Oppenheimer molecular dynamics simulations Car-Parrinello molecular dynamics simulations Catalysis Collective variable Discrete variable representation Dispersion Effective core potential Enhanced sampling Fictitious mass First-principles molecular dynamics simulations Free energy surface Hartree-Fock exchange Ionic liquids Linear scaling Metadynamics Nudged elastic band Numerically tabulated atom-centered orbitals Plane waves Pseudopotential Rare event Relativistic electronic structure Retention potential Self consistent field SHAKE algorithm ... 

After collecting thermohygrometric data, an algorithm was designed in Matlab, which allowed to obtain the thermal standards for the packaging section. The abscissa and the ordinate axis represent a relative scale of the section space, i.e. the distance in meters. In addition, in the right side of the graphics appears a colors table that is associated to the values of the variable under study, which creates a color pattern. 

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