A priori predictions of molecular density by EFP2-MD

A priori density predictions of 32 molecules were attempted by combining the effective fragment potential version 2 (EFP2) and NPT molecular dynamics (MD) simulations. Our EFP2-MD procedure accurately predicted the density maximum of water as a function of temperature, showing its promising performance in the prediction of molecular density. With the help of a uniform scale factor of 0.9099, the mean absolute deviation and root-mean-square deviation of 32 molecular density predictions as compared to experiments are 0.037 and 0.002 g/cm³, respectively. They exhibit remarkable accuracy considering the fact that EFP2 is a purely theoretical parameter.