[AMBER] diffusion coeficients

From: felix <vitor.felix.ua.pt>
Date: Fri, 17 Jul 2009 09:15:35 +0100

Amber community
 I would like to know if the langevin thermostat (NTT=3, gamma_ln =3.0)
 is appropriate to estimate hydrodynamic properties such as diffusion
coefficients. Otherwise we have to use ntt=2
 
Thank you very much in advance for your help
   Vitor

-- 
*************************************
Vitor Felix
Department of Chemistry
University of Aveiro
3810-193 Aveiro, Portugal
Tel: 351 234 370 200 ext: 22102
http://molecular-modeling.dq.ua.pt
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Received on Fri Jul 17 2009 - 10:07:15 PDT