TY - JOUR
T1 - Potential of mean force by thermodynamic integration
T2 - molecular-dynamics simulation of decomplexation
AU - van Eerden, J.
AU - Briels, W.J.
AU - Harkema, S.
AU - Feil, D.
PY - 1989
Y1 - 1989
N2 - “Umbrella sampling” has been incorporated in the thermodynamic integration method to obtain a potential of mean force by slow growth molecular-dynamics simulations. The method was tested for liquid argon, for which good agreement was obtained with a standard potential of mean force, as derived from the radial pair-correlation function. For a sodium chloride ion-pair in aqueous solution the calculations showed resonable agreement with a literature result. The method was also applied to the decomplexation of 18-crown-6 and a potassium cation in aqueous solution.
AB - “Umbrella sampling” has been incorporated in the thermodynamic integration method to obtain a potential of mean force by slow growth molecular-dynamics simulations. The method was tested for liquid argon, for which good agreement was obtained with a standard potential of mean force, as derived from the radial pair-correlation function. For a sodium chloride ion-pair in aqueous solution the calculations showed resonable agreement with a literature result. The method was also applied to the decomplexation of 18-crown-6 and a potassium cation in aqueous solution.
U2 - 10.1016/0009-2614(89)85222-4
DO - 10.1016/0009-2614(89)85222-4
M3 - Article
SN - 0009-2614
VL - 164
SP - 370
EP - 376
JO - Chemical physics letters
JF - Chemical physics letters
IS - 4
ER -