[gmx-users] Thermodynamic Integration

David L. Bostick dbostick at physics.unc.edu
Wed Jun 25 17:47:01 CEST 2003

Hello all,

I wish to calculate the free-energy of growing an ion in solvent, but I
have a question on how gmx deals with the ewald sum if I were to grow a
monovalent ion from an uncharged atom.  In other words, how do people
usually deal with a single charge in their system when using PME in gmx? Do
people usually rely on the inherent background charge from the ewald sum,
or is there a charge correction in gmx? If some correction is used, how
does it work and where can I find information on it?


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

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