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