Computer simulation equilibration, monitoring

A question typically posed by computational chemists is When is equilibration complete There are no hard and fast rules applicable to all cases rather, the answer depends on what properties are of interest. Typically, one proceeds with the simulation and monitors characteristic properties of the system until they are constant or attain anticipated values. At that point, one begins collecting the data of interest (the actual dividing line between the equili-... 

The precise time to attain equilibrium was not determined but equilibration was monitored both by the drift of total energy and the stability of the system density. The simulation boxes were cubes (for both hexytols) or a truncated octahedron (for MTHP). The VAX 11/750 of the IFLYSIB performed the main calculations. Graphic displays were produced with a personal computer and ALCHEMY software (Tripos Inc., St. Louis). 

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