[gmx-developers] free energy with PME

Berk Hess gmx3 at hotmail.com
Mon Dec 6 14:11:12 CET 2004


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.


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