From: "PAUL NEWMAN" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: [email protected]
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
the
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)?
Berk.
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