AMBER Archive (2009)

Subject: [AMBER] diffusion coeficients

From: felix (vitor.felix_at_ua.pt)
Date: Fri Jul 17 2009 - 03:15:35 CDT

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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