[gmx-users] RE: Diffusion coefficients ( Exp X Simul )

[Vitaly V. Chaban]

>Hello, someone could suggest me references
>which discusses the difficulty of obtaining
>values for diffusion coefficients in agreement
>to the experimental values? For water that
>is well known, but I do not know of any
>reference that discusses this topic
>Thanks

Hi,

There's a bunch of papers discussing diffusion constants
reproducibility. Just look for ones describing the force field models
you use. Experimental diffusion constants are often listed there.

Vitaly

-- 
Vitaly V. Chaban, Ph.D. (ABD)
School of Chemistry
V.N. Karazin Kharkiv National University
Svoboda sq.,4, Kharkiv 61077, Ukraine
email: chaban at univer.kharkov.ua,vvchaban at gmail.com
skype: vvchaban, mob.: +38-097-8259698