Subject: Diffusion Coefficients

From: Chas Simpson <[email-masked]>
Date: Sat, 9 Mar 2002 17:20:50 -0200 (GMT+2)

Hi all,

Sorry for the stupid question but how in charmm do you calculate the
diffusion coefficient of the centre of mass of a molecule? I don't want to
use selected atoms - just the centre of mass:

coor anal sele ????? end 	! want to use centre of mass here.
imsd .... etc.

Thanks in advance. 

Chas