[gmx-users] charged proteins

Berk Hess gmx3 at hotmail.com
Thu Mar 7 17:08:52 CET 2002

NEVER use plain cut-off electrostatics when simulating ions,
this gives horrible artifacts.
For simulations in a high dielectric solvent such as water
reaction-field with a reasonable cut-off (around 1.5 nm)
and PME will give almost the same results.

Double precision is almost never necessary in MD simulations.
It is only required for normal mode analysis, stability
analysis of algorithms and accurate instantaneous pressures
(in which one is normally not interested).


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