[gmx-users] LJ System (reduced units) Tar files

Berk Hess gmx3 at hotmail.com
Wed Jul 12 15:46:47 CEST 2006

>From: "PAUL NEWMAN" <paulclizana at gmail.com>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>Subject: [gmx-users] LJ System (reduced units) Tar files
>Date: Wed, 12 Jul 2006 21:08:23 +0800
>Hello Berk :
>Thanks for replying so fast, but I did. I set up the temperature as follow:
>reduced temperature = 5
>Gromacs temperature = 5 / 0.00831451 = 601.3583482.  I put this value in 
>imput file.(grompp.mdp)
>Please take a look at my files.  Thanks in advance.

The potential looks ok to me.
The potential energy is for the whole system.
Did you think that you would get the average energy per atom
(difference of a factor 864)?


More information about the gromacs.org_gmx-users mailing list