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Diffusion coefficient estimation using MD.

Sridhar Desikan desikan at iastate.edu
Wed Jan 8 12:37:34 EST 1997


I am new to this newsgroup (and to MD).  I would like to
know if molecular dynamics can be used to estimate
binary diffusion coefficients of A (solute) in B (solvent).
Can X-Plor be used to do it? The system I am studying does not 
involve biomolecules, but small molecules (for example, benzyl 
chloride dissolved in toluene).  Any pointers or suggestions
regarding this would be much appreciated.


desikan at iastate.edu

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