[gmx-users] Shell dynamics with vdW terms.
Rafael Rodríguez Pappalardo
rafapa at us.es
Tue Jun 9 09:51:13 CEST 2009
I have some troubles understanding the way used by Gromacs in optimizing
the position of shells. In section 3.5.1 the manual says that the force on a
shell particle is decomposed into two terms. The first represents the
polarization and the second includes the Coulomb and van der Waals
interactions. It continues assuming that the second term is constant and
derives an analytic expression to calculate the shell position.
My troubles arise after reading the paper: J. Phys. Chem. B 2009, 113,
7270-7281 by A. Villa, B. Hess & H. Saint-Martin. In the paper they simulate
Lanthanides in water. In Table 2 they assign a 1/r**12 term to the ion-shell -
water-shell interaction (the A_MIM parameter). I believe that this term is
used in eq. 8 of the Supporting Information. Because is vdW like it seems to
me that it breaks the previously mentioned assumption of vdW constancy.
Could anybody help me?
Thanks a lot.
Dr. Rafael R. Pappalardo
Dept. of Physical Chemistry, Univ. de Sevilla (Spain)
e-mail: rafapa at us.es
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