Error of estimators for an harmonic oscillator with force constant , , , and . Thick line, [Eq. (35)]; dashed line, [Eq. (36)]; dash-dotted line, [Eq. (38)]; and thin line, [Eq. (37)].
Error of kinetic energy estimators for a collision of two Lennard-Jones particles, water oxygens with energy for , with . Thick line, [Eq. (35)]; dashed line, [Eq. (36)]; and dashed-dotted line, [Eq. (38)]. Here, [Eq. (37)] is the reference.
Relative kinetic energy bias due to the use of [Eq. (35)] for typical bonds of the GROMOS 43A1 force field, (Ref. 22), with energy , . Here, represents the harmonic constant and the reduced mass of the two atoms.
Average temperature calculated with the biased expression [Eq. (35)] from MD simulations at , with , and using an unbiased thermostat feedback.
Unbiased temperature and pressure from MD simulations with reference temperature and reference pressure but using the biased [Eq. (35)] for the thermostat and barostat feedback.
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