[gmx-users] Velocity Auto-Correlation Function
muta.mestri at gmail.com
Fri Jan 6 13:13:49 CET 2006
I tried to calculate diffusion coefficient( from velocity auto correlation
function) as a function of electric field on a simple water system (216nm^3
volume), consisting of around 6500 water molecules.
The diffusion coefficient seems to increase with electric field, though the
increase is 10% for 1V/nm compared with no E-field case.
Am I doing anything wrong, or what is the predicted shape of Diffusion
coefficient Vs Electric field for SPC water model.
Graduate Research Assistant,
Old Dominion University, "VIRGINIA".
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