AMBER Archive (2001)

Subject: Diffusion constant

From: Yanni Wang (wangyn_at_Kvac.UU.SE)
Date: Thu May 10 2001 - 04:14:34 CDT

Hello, Amber Users,

Is ptraj the best way to calculate diffusion constants? Does anybody have
experience in calculating diffusion constants of small molecules in
solution or membrane with ptraj or other methods?

Many thanks for your time and with best regards!

Yanni