[gmx-users] charged proteins

Berk Hess gmx3 at hotmail.com
Fri Mar 8 09:33:59 CET 2002

I would say for any system with water, including a charged or
uncharged protein and some or no counterions use at least a
reaction field. Even in pure water a plain cut-off will give
terrible artifacts.
PME is more accurate than reaction-field, but not much,
especially in a high dielectric solvent like water. You will
have to choose for yourself if the gain in accuracy is worth
the performance penalty. Also for very small systems PME might
give periodicity artifacts.


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