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

Vitaly V. Chaban vvchaban at gmail.com
Wed Mar 4 07:50:05 CET 2009

>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


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 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

More information about the gromacs.org_gmx-users mailing list