VMD-L Mailing List

From: nicolas.floquet_at_univ-reims.fr
Date: Fri Jun 01 2007 - 07:41:27 CDT

Dear VMD/NAMD users,

does someone has designed a script in tcl to automatically calculate self-coefficient diffusion (D) from a MD simulation ?
In my case i would like to calculate D for an ensemble of molecules dissolved in a box of water molecules.
if yes ... im strongly interested in :-).

Thank you in advance.

Nicolas Floquet