[gmx-users] Born energies of ions

[Georgios Patargias]

Hello

Is it possible to calculate Born solvation energies of ions with GROMACS
using free energy pertubation methods, e.g as it is described in David Mobley's
tutorial? And if so,how the electrostatics should be treated: RF or PME?

>From a single step pertubation it seems that RF is closer to what somebody might
expect from the Born formula for CL- ion with ~1.6 Ang as radius. But I am not 
sure...  

Thanks in advance. 

Best wishes 
George 


Dr. George Patargias
Polymer IRC Group
University of Leeds
Leeds, LS2 9JT, UK