A configurational temperature for molecules with hard-core or discontinuous interactions.
We extend the usual formula for a configurational temperature so that it applies to condensates in which the molecules interact through hard-core or discontinuous potentials. The new formula involves extra terms which may be calculated during the course of a simulation. The formula is tested by its application to a number of systems with discontinuous or hard-core potentials in thermodynamic equilibrium. Metropolis Monte Carlo simulations were performed on these systems in a canonical ensemble and the configurational temperature is compared with the input temperature. The two are in agreement to within less than 0.1%.
Rickayzen
G
G
Division of Chemical Sciences, Faculty of Health and Medical Sciences, University of Surrey, Guildford, United Kingdom.
Heyes
D M
DM
D000465:Algorithms; D001704:Biopolymers / Q000737:chemistry*; D019295:Computational Biology; D003198:Computer Simulation; D008956:Models, Chemical; D013816:Thermodynamics
D001704:Biopolymers