[gmx-users] FEP w/ monovalent ion

David L. Bostick dbostick at physics.unc.edu
Sat Jun 11 02:15:01 CEST 2005


I wish to charge/discharge a monovalent ion in order to do a FEP study. I
know that in the current CVS code, the ewald contribution to the free
energy is now computed. However, are corrections to the net charge now
implemented to remove the effect of the "neutralizing plasma" inherent to
ewald, as I vary the rxn coordinate, lambda, from 0->1 in tinfoil boundary

If it has been implemented, is there a publication that has been followed?
I am aware of the work of, for example, Gerhard Hummer,
and of Tom Darden.  There is also a paper by Stephen Bogusz, Thomas
Cheatem, and Bernie Brooks (J. Phys. Chem. (1998) 108(17) p. 7070, that
describes a charge correction method.  Is something like this employed?


David Bostick					Office: 262 Venable Hall
Dept. of Physics and Astronomy			Phone:  (919)962-0165
Program in Molecular and Cellular Biophysics
UNC-Chapel Hill
CB #3255 Phillips Hall				dbostick at physics.unc.edu
Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick

More information about the gromacs.org_gmx-users mailing list