Solution

ID: past-exam-of-the-chemistry-course-of-the-year-4-of-the-natural-sciences-course-of-the-university-of-cambridge/2022/paper-2/section-g/31/d/i/solution

With an attractive Lennard-Jones potential and , a short run can remain trapped in an initial conformation or a metastable compact state. A distance trace may show a long apparently stationary segment, an initial collapse, or occasional jumps between local structures; its histogram depends on initialization and is not necessarily an equilibrium distribution. An extended start need not collapse on the available run length, and a compact start need not already be the global minimum.
Accepting only downhill moves would make this trapping worse and would not sample the specified finite-temperature canonical ensemble. The sketch should therefore label this trace as unequilibrated and avoid assigning its mean a thermodynamic interpretation.

New to topics? Read the docs here!