[gmx-users] Re: Velocity Auto-Correlation Function
muta.mestri at gmail.com
Sun Jan 8 01:50:33 CET 2006
I earlier asked a question, but i dint get an answer, so am re-posting the
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.
> Viswanadham Sridhara,
> Graduate Research Assistant,
> Old Dominion University, "VIRGINIA".
Graduate Research Assistant,
Old Dominion University, "VIRGINIA".
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