[gmx-users] Boltzmann weighting factor when calculating properties.

Berk Hess gmx3 at hotmail.com
Thu Jun 30 14:26:46 CEST 2005

>From: Itamar Kass <ikass at cc.huji.ac.il>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: Gromax user group <gmx-users at gromacs.org>
>Subject: [gmx-users] Boltzmann weighting factor when calculating 
>Date: Thu, 30 Jun 2005 14:35:54 +0300
>Hi all,
>     I just wonder if during calculation of molecule properties such  as 
>bond length, clusters and etc. the GROMCS uses the Boltzmann  weighting 
>factor in order to take into consideration the energy of  the momently 
>          Itamar.

When you have done a constant temperature simulation your ensemble
is already Boltzmann weighted. So you should not do Boltzmann weighting
during the analysis.


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