Hello, 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. Rafael -- Dr. Rafael R. Pappalardo Dept. of Physical Chemistry, Univ. de Sevilla (Spain) e-mail: [email protected] _______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
