[gmx-users] one more pme

Peter Tieleman tieleman at ucalgary.ca
Fri Mar 8 22:02:33 CET 2002

Hunenberger's papers aren't the first to show lattice sum artifacts. I 
think PME is the best algorithm in Gromacs but there definitely are 
problems with it. Warshel has some interesting papers, some very old 
already, about hydration free energies that become strongly size 
dependent with lattice sums. References are in a review:
Warshel A, Papazyan A
Electrostatic effects in macromolecules: fundamental concepts and 
practical modeling 

CURR OPIN STRUC BIOL 8 (2): 211-217 APR 1998

Don't get too comfortable :)


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