Correspondence between configurational temperature and molecular kinetic temperature thermostats

Abstract

The results of isochoric isothermal (NVT) SLLOD simulations of decane and eicosane undergoing shear flow with the two different thermostating mechanisms are presented. As such, the results obtained using the two types of thermostats are compared. In particular, the influence of the thermostating mechanism on the energies of the internal modes for both molecules are carefully examined.