Constrained Dynamics
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Introduction
The CST method implemented in the PMFLib toolkit provides constrained molecular dynamics along selected collective variables (CVs). It can be used to keep one or more CVs at prescribed values, which allows the system to explore rare or otherwise poorly sampled regions of the configurational space. CST constraints can also be coupled with managed paths, where selected CST collective variables define the position of the system along a predefined path. In addition to enforcing constraints, the method supports free energy calculations based on the Blue Moon formalism and vector field approaches. The calculated free energy profile can be further decomposed into internal energy and entropic contributions, providing a more detailed thermodynamic description of the studied process.