Result of mass simulation of 21 branched and normal alkanes was that both are doing reasonably well at low densities and saturation conditions. However, at high densities and temperatures (high pressures) TraPPE under estimates P and over estimates U, whereas MiPPE does the opposite. At saturation conditions, however, MiPPE gives perfect U^res, while TraPPE gives very U^res.
The TrannSF0 force field gives very good Z and U^res at all conditions, however the slope of U^res is slightly wrong. Adep is also very good, so there is no cancellation of errors, unlike MiPPE.
Result of mass simulation of 21 branched and normal alkanes was that both are doing reasonably well at low densities and saturation conditions. However, at high densities and temperatures (high pressures) TraPPE under estimates P and over estimates U, whereas MiPPE does the opposite. At saturation conditions, however, MiPPE gives perfect U^res, while TraPPE gives very U^res.
The TrannSF0 force field gives very good Z and U^res at all conditions, however the slope of U^res is slightly wrong. Adep is also very good, so there is no cancellation of errors, unlike MiPPE.
TraPPE
MiPPE
TranSFF0