[gmx-developers] free energy with PME

[Berk Hess]

Hi,

Yes, I have implemented free-energy with PME and Ewald.

When using soft-core mdrun should give you a warning though
about the soft-core being performed on erfc(beta r)/r.
This means that with soft-core the lambda dependence is slightly
different than for cut-off electrostatics, but the free-energies will
be correct.

Berk.

_________________________________________________________________
Talk with your online friends with MSN Messenger http://messenger.msn.nl/