[gmx-developers] Different results with Verlet scheme due to PME dipole correction

David van der Spoel spoel at xray.bmc.uu.se
Sun Nov 23 10:30:47 CET 2014

We've found some serious although uncommon errors in forces and energies 
when using the Verlet scheme:

- when using ewald_geometry = 3dc without vacuum layer in the box
- when using ewald_geometry = 3d (default) and epsilon_surface != 0

For more info see

Please note that both these conditions are very unlikely to happen.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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