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

[Berk Hess]

>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 
>properties.
>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 
>structures?
>          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.

Berk.