[gmx-users] Ewald/FEP

[wnoon at rice.edu]

I'm trying to do free energy perturbation using lattice summation and have 
the following issues:

1) Could someone elaborate on this error message:
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.
Is this related to the Wigner self-enery or something else?

2) I have tried various FEP simulation w/ lattice sums (PME/Ewald, 
delta_lambda=0) and always get a segmentation fault.  This does not occur if 
I use cutoff electrostatics.

Thanks for the help!
Will Noon