[gmx-users] Re: PME-T.Integration

[david.evans at ulsop.ac.uk]

Andrea,

Based on this posting, I've been thinking that the real space part of
the electrostatic contribution to 
dv/dl is calculated when using PME, but the reciprocal part isn't.

http://www.gromacs.org/pipermail/gmx-users/2003-March/004562.html

I guess the overall significance of this would depend on your system,
but it's basically bad news in terms of getting accurate
electrostatic information.
Obviously I'm not a developer, so somebody please correct this if I'm
wrong.

Dave



> "You are using lattice sum electrostatics with free energy
integration.
>  This might give wrong results, since the lattice contribution to
the free
>  energy not calculated."